MMsINC Database Search


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MMsINC code: MMs02517369

Type: Neutral
Formula: C₁₉H₂₇ClN₂O

SMILES:

Clc1ccccc1CC(=O)N(C)C1CCCCC1N1CCCC1

InChI:

InChI=1/C19H27ClN2O/c1-21(19(23)14-15-8-2-3-9-16(15)20)17-10-4-5-11-18(17)22-12-6-7-13-22/h2-3,8-9,17-18H,4-7,10-14H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.876 kcal/mol

Physical Properties
Molecular Weight: 334.891 g/mol	logS: -3.62697	SlogP: 3.74787	Reactive groups: 0

Topological Properties
Globularity: 0.172859	Sterimol/B1: 2.27953	Sterimol/B2: 3.79382	Sterimol/B3: 4.28608
Sterimol/B4: 8.5034	Sterimol/L: 14.0186

Surface and Volume Properties
Accessible surface: 523.896	Positive charged surface: 377.947	Negative charged surface: 145.949	Volume: 329.625
Hydrophobic surface: 515.902	Hydrophilic surface: 7.9939999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02517370
NCID-ZINC06018049