MMsINC Database Search


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MMsINC code: MMs01015826

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(CCCn1c2c(nc1CCNC(=O)C(C)C)cccc2)c1ccccc1

InChI:

InChI=1/C22H27N3O2/c1-17(2)22(26)23-14-13-21-24-19-11-6-7-12-20(19)25(21)15-8-16-27-18-9-4-3-5-10-18/h3-7,9-12,17H,8,13-16H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.476 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.1954	SlogP: 4.08647	Reactive groups: 0

Topological Properties
Globularity: 0.104116	Sterimol/B1: 2.1444	Sterimol/B2: 2.75091	Sterimol/B3: 4.75496
Sterimol/B4: 11.8329	Sterimol/L: 15.831

Surface and Volume Properties
Accessible surface: 699.767	Positive charged surface: 446.584	Negative charged surface: 253.183	Volume: 379.125
Hydrophobic surface: 591.049	Hydrophilic surface: 108.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.