MMsINC Database Search


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MMsINC code: MMs00786046

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

o1cccc1CN(Cc1ccc(N(C)C)cc1)C(=O)Cc1c2cc(ccc2oc1)C

InChI:

InChI=1/C25H26N2O3/c1-18-6-11-24-23(13-18)20(17-30-24)14-25(28)27(16-22-5-4-12-29-22)15-19-7-9-21(10-8-19)26(2)3/h4-13,17H,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.538 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -6.62052	SlogP: 5.70449	Reactive groups: 0

Topological Properties
Globularity: 0.0665018	Sterimol/B1: 2.53543	Sterimol/B2: 5.45267	Sterimol/B3: 5.514
Sterimol/B4: 7.86201	Sterimol/L: 18.4825

Surface and Volume Properties
Accessible surface: 700.314	Positive charged surface: 444.871	Negative charged surface: 251.501	Volume: 406.75
Hydrophobic surface: 656.359	Hydrophilic surface: 43.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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.