MMsINC Database Search


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MMsINC code: MMs02517353

Type: Neutral
Formula: C₁₉H₂₇ClN₂O

SMILES:

Clc1cc(ccc1)CC(=O)N(C)C1CCCCC1N1CCCC1

InChI:

InChI=1/C19H27ClN2O/c1-21(19(23)14-15-7-6-8-16(20)13-15)17-9-2-3-10-18(17)22-11-4-5-12-22/h6-8,13,17-18H,2-5,9-12,14H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.245 kcal/mol

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

Topological Properties
Globularity: 0.181907	Sterimol/B1: 2.29026	Sterimol/B2: 3.80581	Sterimol/B3: 4.3951
Sterimol/B4: 8.4701	Sterimol/L: 14.039

Surface and Volume Properties
Accessible surface: 543.546	Positive charged surface: 372.4	Negative charged surface: 171.146	Volume: 332.625
Hydrophobic surface: 535.979	Hydrophilic surface: 7.567

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

MMs02517354
NCID-ZINC06018037