MMsINC Database Search


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MMsINC code: MMs00131309

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(CC(=O)Nc2c(cc(cc2C)C)C)C(=Nc2c1cccc2)CC

InChI:

InChI=1/C21H23N3O2/c1-5-18-22-17-9-7-6-8-16(17)21(26)24(18)12-19(25)23-20-14(3)10-13(2)11-15(20)4/h6-11H,5,12H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5642 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.08588	SlogP: 4.14636	Reactive groups: 0

Topological Properties
Globularity: 0.128969	Sterimol/B1: 2.39183	Sterimol/B2: 3.30253	Sterimol/B3: 5.16309
Sterimol/B4: 8.33158	Sterimol/L: 17.0405

Surface and Volume Properties
Accessible surface: 609.718	Positive charged surface: 384.071	Negative charged surface: 225.646	Volume: 347.75
Hydrophobic surface: 520.044	Hydrophilic surface: 89.674

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.