MMsINC Database Search


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MMsINC code: MMs00579510

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(Nc1c2ncccc2ccc1)CN(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H23N3O/c29-24(27-23-15-7-13-22-14-8-16-26-25(22)23)19-28(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-16H,17-19H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.382 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -5.6092	SlogP: 5.4085	Reactive groups: 0

Topological Properties
Globularity: 0.12792	Sterimol/B1: 2.62432	Sterimol/B2: 2.65086	Sterimol/B3: 6.06358
Sterimol/B4: 7.00205	Sterimol/L: 18.0423

Surface and Volume Properties
Accessible surface: 644.227	Positive charged surface: 419.415	Negative charged surface: 220.19	Volume: 384.125
Hydrophobic surface: 602.287	Hydrophilic surface: 41.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00579511
CHEMBLOCK-ZINC04783835