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CHEMDIV-ZINC02960477

MMsINC code: MMs00898666

Type: Ionized
Formula: C₂₇H₃₀N₅O+

SMILES:

O=C(Nc1ccc(cc1)C)C1CC[NH+](CC1)Cc1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C27H29N5O/c1-21-9-11-24(12-10-21)29-26(33)22-13-17-30(18-14-22)20-23-19-28-32(25-7-3-2-4-8-25)27(23)31-15-5-6-16-31/h2-12,15-16,19,22H,13-14,17-18,20H2,1H3,(H,29,33)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9007 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 440.571 g/mol	logS: -4.63741	SlogP: 3.67142	Reactive groups: 0

Topological Properties
Globularity: 0.104208	Sterimol/B1: 4.21648	Sterimol/B2: 4.42943	Sterimol/B3: 5.85751
Sterimol/B4: 7.33639	Sterimol/L: 20.1496

Surface and Volume Properties
Accessible surface: 765.566	Positive charged surface: 479.644	Negative charged surface: 285.922	Volume: 451.75
Hydrophobic surface: 674.054	Hydrophilic surface: 91.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00898665
CHEMDIV-ZINC02960477