MMsINC Database Search


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MMsINC code: MMs03418002

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(C(=O)C(C)(c1ccccc1)c1ccccc1)CCNCC

InChI:

InChI=1/C19H23NO2/c1-3-20-14-15-22-18(21)19(2,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,20H,3,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0253 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.76646	SlogP: 3.1453	Reactive groups: 0

Topological Properties
Globularity: 0.163787	Sterimol/B1: 2.53678	Sterimol/B2: 3.92207	Sterimol/B3: 5.54692
Sterimol/B4: 7.20099	Sterimol/L: 15.7009

Surface and Volume Properties
Accessible surface: 572.246	Positive charged surface: 381.011	Negative charged surface: 191.236	Volume: 314.125
Hydrophobic surface: 499.434	Hydrophilic surface: 72.812

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03418003
PUBCHEM-ZINC05853097