MMsINC Database Search


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MMsINC code: MMs02108458

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O=C(c1ccccc1C)c1cc([nH]c1)C(=O)N1CCN(CC1)c1ccc(cc1C)C

InChI:

InChI=1/C25H27N3O2/c1-17-8-9-23(19(3)14-17)27-10-12-28(13-11-27)25(30)22-15-20(16-26-22)24(29)21-7-5-4-6-18(21)2/h4-9,14-16,26H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.844 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -5.07287	SlogP: 4.13336	Reactive groups: 0

Topological Properties
Globularity: 0.0689568	Sterimol/B1: 3.05914	Sterimol/B2: 3.78761	Sterimol/B3: 5.14419
Sterimol/B4: 7.31894	Sterimol/L: 19.7953

Surface and Volume Properties
Accessible surface: 696.603	Positive charged surface: 429.857	Negative charged surface: 266.746	Volume: 404.625
Hydrophobic surface: 590.546	Hydrophilic surface: 106.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.