MMsINC Database Search


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MMsINC code: MMs00991452

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)N(CC)c1ccc(cc1)CC)CCCCC2

InChI:

InChI=1/C24H27N3O2/c1-3-17-9-12-19(13-10-17)26(4-2)23(28)18-11-14-20-21(16-18)25-22-8-6-5-7-15-27(22)24(20)29/h9-14,16H,3-8,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.751 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -5.90188	SlogP: 4.97547	Reactive groups: 0

Topological Properties
Globularity: 0.0250874	Sterimol/B1: 2.26693	Sterimol/B2: 3.49475	Sterimol/B3: 4.28378
Sterimol/B4: 6.25393	Sterimol/L: 20.65

Surface and Volume Properties
Accessible surface: 658.918	Positive charged surface: 439.574	Negative charged surface: 219.343	Volume: 384.125
Hydrophobic surface: 545.117	Hydrophilic surface: 113.801

Pharmacophoric Properties
Hydrogen bond donors: 0	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.