MMsINC Database Search


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MMsINC code: MMs03435962

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C20H25NO/c1-20(2,3)19(22)21-15-14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5618 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -4.04938	SlogP: 4.3709	Reactive groups: 0

Topological Properties
Globularity: 0.125909	Sterimol/B1: 3.27716	Sterimol/B2: 4.57401	Sterimol/B3: 5.2197
Sterimol/B4: 5.86291	Sterimol/L: 15.3311

Surface and Volume Properties
Accessible surface: 590.494	Positive charged surface: 366.799	Negative charged surface: 223.695	Volume: 322.75
Hydrophobic surface: 508.203	Hydrophilic surface: 82.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.