MMsINC Database Search


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MMsINC code: MMs02150453

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(N(Cc1ccccc1)Cc1ncccc1)c1[nH]c2c(c1)c(cc(c2)C)C

InChI:

InChI=1/C24H23N3O/c1-17-12-18(2)21-14-23(26-22(21)13-17)24(28)27(15-19-8-4-3-5-9-19)16-20-10-6-7-11-25-20/h3-14,26H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.403 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.24626	SlogP: 5.55514	Reactive groups: 0

Topological Properties
Globularity: 0.109842	Sterimol/B1: 2.56226	Sterimol/B2: 5.5831	Sterimol/B3: 6.35668
Sterimol/B4: 6.76172	Sterimol/L: 15.3036

Surface and Volume Properties
Accessible surface: 645.246	Positive charged surface: 383.189	Negative charged surface: 256.29	Volume: 374.125
Hydrophobic surface: 600.532	Hydrophilic surface: 44.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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.