MMsINC Database Search


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MMsINC code: MMs01708639

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(N(CCCC)c1ccccc1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C21H22N2O/c1-3-4-14-23(17-10-6-5-7-11-17)21(24)19-15-16(2)22-20-13-9-8-12-18(19)20/h5-13,15H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.437 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.19501	SlogP: 4.99012	Reactive groups: 0

Topological Properties
Globularity: 0.301886	Sterimol/B1: 2.02049	Sterimol/B2: 2.53115	Sterimol/B3: 7.75932
Sterimol/B4: 8.23671	Sterimol/L: 14.5629

Surface and Volume Properties
Accessible surface: 580.925	Positive charged surface: 351.579	Negative charged surface: 226.65	Volume: 328.625
Hydrophobic surface: 520.975	Hydrophilic surface: 59.95

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.