MMsINC Database Search


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MMsINC code: MMs01165897

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)N(CCC)CCC)c1ncc(nc1)C

InChI:

InChI=1/C22H30N4O2/c1-4-12-25(13-5-2)21(27)11-14-26(17-19-9-7-6-8-10-19)22(28)20-16-23-18(3)15-24-20/h6-10,15-16H,4-5,11-14,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9136 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -2.14941	SlogP: 3.73252	Reactive groups: 0

Topological Properties
Globularity: 0.215038	Sterimol/B1: 2.4147	Sterimol/B2: 5.18285	Sterimol/B3: 7.67017
Sterimol/B4: 7.82098	Sterimol/L: 16.4553

Surface and Volume Properties
Accessible surface: 690.621	Positive charged surface: 481.299	Negative charged surface: 209.322	Volume: 397.25
Hydrophobic surface: 574.584	Hydrophilic surface: 116.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.