MMsINC Database Search


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MMsINC code: MMs01176800

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1cc(nc2c1cc(cc2)C)-c1n(ccc1)C

InChI:

InChI=1/C24H23N3O/c1-16-11-12-21-19(14-16)20(15-22(26-21)23-10-7-13-27(23)3)24(28)25-17(2)18-8-5-4-6-9-18/h4-15,17H,1-3H3,(H,25,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8332 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.38979	SlogP: 5.49442	Reactive groups: 0

Topological Properties
Globularity: 0.0519438	Sterimol/B1: 1.969	Sterimol/B2: 3.08028	Sterimol/B3: 4.32924
Sterimol/B4: 12.4254	Sterimol/L: 15.3577

Surface and Volume Properties
Accessible surface: 653.164	Positive charged surface: 383.641	Negative charged surface: 264.64	Volume: 375.5
Hydrophobic surface: 566.91	Hydrophilic surface: 86.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.