MMsINC Database Search


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MMsINC code: MMs01173512

Type: Neutral
Formula: C₂₄H₂₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C)N(Cc1n(ccc1)Cc1cc(ccc1)C)CC=C

InChI:

InChI=1/C24H27N3O/c1-4-14-27(24(28)25-22-12-10-19(2)11-13-22)18-23-9-6-15-26(23)17-21-8-5-7-20(3)16-21/h4-13,15-16H,1,14,17-18H2,2-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7229 kcal/mol

Physical Properties
Molecular Weight: 373.5 g/mol	logS: -4.79222	SlogP: 5.90614	Reactive groups: 0

Topological Properties
Globularity: 0.146165	Sterimol/B1: 3.90463	Sterimol/B2: 4.84726	Sterimol/B3: 5.54407
Sterimol/B4: 7.12081	Sterimol/L: 18.2723

Surface and Volume Properties
Accessible surface: 682.745	Positive charged surface: 395.487	Negative charged surface: 287.259	Volume: 396.5
Hydrophobic surface: 583.865	Hydrophilic surface: 98.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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.