MMsINC Database Search


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MMsINC code: MMs00643178

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O=C(c1c(cc(cc1C)C)C)c1ccc(cc1)C(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C25H26N2O2/c1-16-14-17(2)23(18(3)15-16)24(28)19-6-8-20(9-7-19)25(29)26-21-10-12-22(13-11-21)27(4)5/h6-15H,1-5H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.993 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -6.77685	SlogP: 5.16116	Reactive groups: 0

Topological Properties
Globularity: 0.0531572	Sterimol/B1: 2.28858	Sterimol/B2: 3.80977	Sterimol/B3: 5.43887
Sterimol/B4: 7.84404	Sterimol/L: 20.9861

Surface and Volume Properties
Accessible surface: 690.411	Positive charged surface: 446.138	Negative charged surface: 244.274	Volume: 398.5
Hydrophobic surface: 630.279	Hydrophilic surface: 60.132

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.