MMsINC Database Search


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MMsINC code: MMs01184147

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1)CC=C)CCc1ccccc1

InChI:

InChI=1/C23H25N3O/c1-2-16-26(23(27)14-13-20-9-5-3-6-10-20)19-22-24-15-17-25(22)18-21-11-7-4-8-12-21/h2-12,15,17H,1,13-14,16,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5696 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -3.73049	SlogP: 4.61157	Reactive groups: 0

Topological Properties
Globularity: 0.145876	Sterimol/B1: 2.097	Sterimol/B2: 3.47678	Sterimol/B3: 6.27188
Sterimol/B4: 7.28185	Sterimol/L: 17.9411

Surface and Volume Properties
Accessible surface: 651.742	Positive charged surface: 411.168	Negative charged surface: 240.574	Volume: 376.75
Hydrophobic surface: 551.374	Hydrophilic surface: 100.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.