MMsINC Database Search


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MMsINC code: MMs02142148

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)Nc1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8595 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -6.17143	SlogP: 5.1763	Reactive groups: 0

Topological Properties
Globularity: 0.0277667	Sterimol/B1: 2.04771	Sterimol/B2: 4.4652	Sterimol/B3: 4.72362
Sterimol/B4: 5.48852	Sterimol/L: 17.9203

Surface and Volume Properties
Accessible surface: 597.68	Positive charged surface: 364.492	Negative charged surface: 228.009	Volume: 322.75
Hydrophobic surface: 464.409	Hydrophilic surface: 133.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.