MMsINC Database Search


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MMsINC code: MMs02136683

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1n(nc(c1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C20H21N3O/c1-14-4-8-17(9-5-14)13-23-19(12-16(3)22-23)20(24)21-18-10-6-15(2)7-11-18/h4-12H,13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0269 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.86697	SlogP: 4.37536	Reactive groups: 0

Topological Properties
Globularity: 0.0418295	Sterimol/B1: 2.57291	Sterimol/B2: 3.55687	Sterimol/B3: 3.74299
Sterimol/B4: 9.01265	Sterimol/L: 17.7045

Surface and Volume Properties
Accessible surface: 617.684	Positive charged surface: 373.332	Negative charged surface: 244.352	Volume: 324.75
Hydrophobic surface: 573.669	Hydrophilic surface: 44.015

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.