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MMsINC code: MMs01185550

Type: Ionized
Formula: C₂₃H₃₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)C(C)C

InChI:

InChI=1/C23H34N4O2/c1-18(2)23(28)27(10-9-25-11-13-29-14-12-25)17-22-24-7-8-26(22)16-21-15-19(3)5-6-20(21)4/h5-8,15,18H,9-14,16-17H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4214 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -3.04669	SlogP: 1.98074	Reactive groups: 0

Topological Properties
Globularity: 0.269747	Sterimol/B1: 2.40867	Sterimol/B2: 3.7234	Sterimol/B3: 6.36289
Sterimol/B4: 9.50285	Sterimol/L: 14.8162

Surface and Volume Properties
Accessible surface: 684.15	Positive charged surface: 530.985	Negative charged surface: 153.165	Volume: 424.875
Hydrophobic surface: 589.282	Hydrophilic surface: 94.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01185549
COMGENEX-ZINC06690254