MMsINC Database Search


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MMsINC code: MMs03117956

Type: Neutral
Formula: C₂₃H₃₄N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CCC)C(=O)Nc1ccccc1C

InChI:

InChI=1/C23H34N4O2/c1-6-13-26(23(29)24-21-12-8-7-10-19(21)4)17-22(28)27(15-18(2)3)16-20-11-9-14-25(20)5/h7-12,14,18H,6,13,15-17H2,1-5H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9738 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -3.06703	SlogP: 4.88782	Reactive groups: 0

Topological Properties
Globularity: 0.128021	Sterimol/B1: 2.34601	Sterimol/B2: 3.35157	Sterimol/B3: 5.25359
Sterimol/B4: 11.5614	Sterimol/L: 15.6898

Surface and Volume Properties
Accessible surface: 700.627	Positive charged surface: 468.989	Negative charged surface: 231.638	Volume: 419.875
Hydrophobic surface: 588.405	Hydrophilic surface: 112.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.