MMsINC Database Search


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MMsINC code: MMs00848931

Type: Neutral
Formula: C₁₅H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C(N(C)C)C(=O)NC1CCCC1

InChI:

InChI=1/C15H21ClN2O/c1-18(2)14(11-7-9-12(16)10-8-11)15(19)17-13-5-3-4-6-13/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8401 kcal/mol

Physical Properties
Molecular Weight: 280.799 g/mol	logS: -3.11911	SlogP: 3.097	Reactive groups: 0

Topological Properties
Globularity: 0.118836	Sterimol/B1: 3.18843	Sterimol/B2: 3.45128	Sterimol/B3: 4.03349
Sterimol/B4: 8.23214	Sterimol/L: 13.315

Surface and Volume Properties
Accessible surface: 524.662	Positive charged surface: 352.295	Negative charged surface: 172.367	Volume: 281.125
Hydrophobic surface: 502.035	Hydrophilic surface: 22.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00848932
CHEMDIV-ZINC00270266