MMsINC Database Search


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MMsINC code: MMs01198446

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O(CC)c1ccc(N(C\C=C\c2ccccc2)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C25H26N2O2/c1-2-29-24-17-15-23(16-18-24)27(19-9-14-21-10-5-3-6-11-21)25(28)26-20-22-12-7-4-8-13-22/h3-18H,2,19-20H2,1H3,(H,26,28)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6168 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.74141	SlogP: 5.7813	Reactive groups: 0

Topological Properties
Globularity: 0.0797305	Sterimol/B1: 2.94997	Sterimol/B2: 4.96646	Sterimol/B3: 5.55074
Sterimol/B4: 7.69932	Sterimol/L: 19.0099

Surface and Volume Properties
Accessible surface: 709.946	Positive charged surface: 441.311	Negative charged surface: 268.635	Volume: 401.75
Hydrophobic surface: 630.713	Hydrophilic surface: 79.233

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.