MMsINC Database Search


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MMsINC code: MMs02884299

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CCn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C24H21N3O2/c1-16-7-9-17(10-8-16)29-14-13-27-22-12-11-18(28-2)15-19(22)23-24(27)26-21-6-4-3-5-20(21)25-23/h3-12,15H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.002 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.76211	SlogP: 5.40012	Reactive groups: 0

Topological Properties
Globularity: 0.0833466	Sterimol/B1: 2.43502	Sterimol/B2: 5.49988	Sterimol/B3: 7.83438
Sterimol/B4: 7.88537	Sterimol/L: 16.47

Surface and Volume Properties
Accessible surface: 687.135	Positive charged surface: 433.842	Negative charged surface: 248.117	Volume: 375.75
Hydrophobic surface: 629.803	Hydrophilic surface: 57.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.