MMsINC Database Search


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MMsINC code: MMs01205083

Type: Neutral
Formula: C₂₆H₃₀N₂O

SMILES:

O=C(N(Cc1ccccc1)C)c1n(c2c(CCCC2)c1C)Cc1ccc(cc1)C

InChI:

InChI=1/C26H30N2O/c1-19-13-15-22(16-14-19)18-28-24-12-8-7-11-23(24)20(2)25(28)26(29)27(3)17-21-9-5-4-6-10-21/h4-6,9-10,13-16H,7-8,11-12,17-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5102 kcal/mol

Physical Properties
Molecular Weight: 386.539 g/mol	logS: -5.17417	SlogP: 5.83698	Reactive groups: 0

Topological Properties
Globularity: 0.154831	Sterimol/B1: 2.28032	Sterimol/B2: 2.98685	Sterimol/B3: 5.51302
Sterimol/B4: 11.0285	Sterimol/L: 15.7136

Surface and Volume Properties
Accessible surface: 672.577	Positive charged surface: 457.043	Negative charged surface: 215.535	Volume: 412.375
Hydrophobic surface: 643.83	Hydrophilic surface: 28.747

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.