MMsINC Database Search


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MMsINC code: MMs01189613

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(N(Cc1ccccc1)Cc1cccnc1)C1N(CCC1)C(=O)C

InChI:

InChI=1/C20H23N3O2/c1-16(24)23-12-6-10-19(23)20(25)22(14-17-7-3-2-4-8-17)15-18-9-5-11-21-13-18/h2-5,7-9,11,13,19H,6,10,12,14-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8788 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -2.5611	SlogP: 3.1541	Reactive groups: 0

Topological Properties
Globularity: 0.199327	Sterimol/B1: 2.57367	Sterimol/B2: 4.10053	Sterimol/B3: 6.16972
Sterimol/B4: 8.44229	Sterimol/L: 13.8258

Surface and Volume Properties
Accessible surface: 588.197	Positive charged surface: 391.304	Negative charged surface: 196.893	Volume: 338
Hydrophobic surface: 524.721	Hydrophilic surface: 63.476

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.