MMsINC Database Search


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MMsINC code: MMs00784696

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C)c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O2/c1-15-3-10-19(11-4-15)28-14-22(27)24-18-8-6-17(7-9-18)23-25-20-12-5-16(2)13-21(20)26-23/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0189 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.48489	SlogP: 4.86424	Reactive groups: 0

Topological Properties
Globularity: 0.00664804	Sterimol/B1: 2.66499	Sterimol/B2: 2.95378	Sterimol/B3: 4.14094
Sterimol/B4: 4.69584	Sterimol/L: 24.3045

Surface and Volume Properties
Accessible surface: 687.902	Positive charged surface: 412.059	Negative charged surface: 275.843	Volume: 363.75
Hydrophobic surface: 598.352	Hydrophilic surface: 89.55

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.