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CHEMDIV-ZINC02960495

MMsINC code: MMs00898668

Type: Ionized
Formula: C₂₆H₂₉N₆O+

SMILES:

O=C(NCc1ncccc1)C1CCC[NH+](C1)Cc1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C26H28N6O/c33-25(28-18-23-10-4-5-13-27-23)21-9-8-14-30(19-21)20-22-17-29-32(24-11-2-1-3-12-24)26(22)31-15-6-7-16-31/h1-7,10-13,15-17,21H,8-9,14,18-20H2,(H,28,33)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8767 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 441.559 g/mol	logS: -3.00231	SlogP: 2.7021	Reactive groups: 0

Topological Properties
Globularity: 0.106662	Sterimol/B1: 2.28151	Sterimol/B2: 3.56836	Sterimol/B3: 6.61026
Sterimol/B4: 6.97677	Sterimol/L: 21.4937

Surface and Volume Properties
Accessible surface: 769.338	Positive charged surface: 502.968	Negative charged surface: 266.37	Volume: 445.25
Hydrophobic surface: 668.73	Hydrophilic surface: 100.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00898667
CHEMDIV-ZINC02960495