MMsINC Database Search


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MMsINC code: MMs01972162

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(N(Cc1ccccc1)c1ncccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H21N3O/c1-23(2)19-13-11-18(12-14-19)21(25)24(20-10-6-7-15-22-20)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.786 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -3.99731	SlogP: 4.261	Reactive groups: 0

Topological Properties
Globularity: 0.0455156	Sterimol/B1: 3.27742	Sterimol/B2: 3.88879	Sterimol/B3: 5.04504
Sterimol/B4: 5.97925	Sterimol/L: 16.1828

Surface and Volume Properties
Accessible surface: 585.769	Positive charged surface: 395.992	Negative charged surface: 189.777	Volume: 335.125
Hydrophobic surface: 552.011	Hydrophilic surface: 33.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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.