MMsINC Database Search


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MMsINC code: MMs01036191

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C)C2(N=C1c1ccc(cc1)C)CCCCC2

InChI:

InChI=1/C24H27N3O2/c1-17-6-10-19(11-7-17)22-23(29)27(24(26-22)14-4-3-5-15-24)16-21(28)25-20-12-8-18(2)9-13-20/h6-13H,3-5,14-16H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4379 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -6.47135	SlogP: 4.23384	Reactive groups: 0

Topological Properties
Globularity: 0.0944843	Sterimol/B1: 2.17306	Sterimol/B2: 3.65618	Sterimol/B3: 4.9325
Sterimol/B4: 9.52823	Sterimol/L: 19.089

Surface and Volume Properties
Accessible surface: 686.613	Positive charged surface: 443.304	Negative charged surface: 243.309	Volume: 391.25
Hydrophobic surface: 623.548	Hydrophilic surface: 63.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.