MMsINC Database Search


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MMsINC code: MMs01190988

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NCc1ccccc1)c1n(c2c(c1)cc(N)cc2)Cc1cc(ccc1)C

InChI:

InChI=1/C24H23N3O/c1-17-6-5-9-19(12-17)16-27-22-11-10-21(25)13-20(22)14-23(27)24(28)26-15-18-7-3-2-4-8-18/h2-14H,15-16,25H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.707 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.59844	SlogP: 5.04302	Reactive groups: 0

Topological Properties
Globularity: 0.10111	Sterimol/B1: 2.04237	Sterimol/B2: 3.6953	Sterimol/B3: 4.28451
Sterimol/B4: 10.1057	Sterimol/L: 16.7248

Surface and Volume Properties
Accessible surface: 624.049	Positive charged surface: 369.735	Negative charged surface: 248.27	Volume: 372.5
Hydrophobic surface: 508.183	Hydrophilic surface: 115.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.