MMsINC Database Search


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MMsINC code: MMs01189542

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)C(C)C)C1N(CCC1)C(=O)C

InChI:

InChI=1/C20H25N3O2/c1-14(2)23(20(25)19-9-6-10-22(19)15(3)24)13-16-11-17-7-4-5-8-18(17)21-12-16/h4-5,7-8,11-12,14,19H,6,9-10,13H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.23 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.2943	SlogP: 3.2491	Reactive groups: 0

Topological Properties
Globularity: 0.257545	Sterimol/B1: 2.4219	Sterimol/B2: 4.3706	Sterimol/B3: 4.84742
Sterimol/B4: 8.77332	Sterimol/L: 13.4034

Surface and Volume Properties
Accessible surface: 578.89	Positive charged surface: 383.328	Negative charged surface: 191.851	Volume: 341.625
Hydrophobic surface: 485.573	Hydrophilic surface: 93.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.