MMsINC Database Search


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MMsINC code: MMs00964503

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1ccccc1C

InChI:

InChI=1/C25H23N3O/c1-17-11-13-19(14-12-17)16-26-25(29)21-15-24(27-22-9-5-3-7-18(22)2)28-23-10-6-4-8-20(21)23/h3-15H,16H2,1-2H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.426 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.45342	SlogP: 5.79164	Reactive groups: 0

Topological Properties
Globularity: 0.0457899	Sterimol/B1: 3.44131	Sterimol/B2: 3.57443	Sterimol/B3: 3.99816
Sterimol/B4: 9.90771	Sterimol/L: 18.2417

Surface and Volume Properties
Accessible surface: 691.834	Positive charged surface: 404.75	Negative charged surface: 281.671	Volume: 387.125
Hydrophobic surface: 627.376	Hydrophilic surface: 64.458

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.