MMsINC Database Search


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MMsINC code: MMs02458579

Type: Neutral
Formula: C₂₅H₂₇N₃O

SMILES:

[O-][n+]1c(cccc1\C=C/c1ccc(N(C)C)cc1)\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C25H27N3O/c1-26(2)22-14-8-20(9-15-22)12-18-24-6-5-7-25(28(24)29)19-13-21-10-16-23(17-11-21)27(3)4/h5-19H,1-4H3/b18-12-,19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.014 kcal/mol

Physical Properties
Molecular Weight: 385.511 g/mol	logS: -5.11525	SlogP: 4.7928	Reactive groups: 0

Topological Properties
Globularity: 0.156715	Sterimol/B1: 3.82276	Sterimol/B2: 4.72426	Sterimol/B3: 5.47015
Sterimol/B4: 6.36812	Sterimol/L: 17.2943

Surface and Volume Properties
Accessible surface: 654.157	Positive charged surface: 499	Negative charged surface: 155.157	Volume: 403.125
Hydrophobic surface: 647.578	Hydrophilic surface: 6.5790000000001

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.