MMsINC Database Search


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MMsINC code: MMs01138472

Type: Neutral
Formula: C₂₄H₂₇N₃O

SMILES:

O=C(Nc1cc(ccc1)C)N(Cc1n(ccc1)Cc1cc(ccc1)C)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4684 kcal/mol

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

Topological Properties
Globularity: 0.0791554	Sterimol/B1: 3.37903	Sterimol/B2: 4.76218	Sterimol/B3: 4.94923
Sterimol/B4: 7.35022	Sterimol/L: 19.2749

Surface and Volume Properties
Accessible surface: 685.201	Positive charged surface: 408.792	Negative charged surface: 276.409	Volume: 394.75
Hydrophobic surface: 594.89	Hydrophilic surface: 90.311

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.