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MMsINC code: MMs00911981

Type: Neutral
Formula: C₂₀H₃₀ClN₃O

SMILES:

Clc1ccc(cc1)C(N1CCN(CC1)CC)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H30ClN3O/c1-2-23-12-14-24(15-13-23)19(16-8-10-17(21)11-9-16)20(25)22-18-6-4-3-5-7-18/h8-11,18-19H,2-7,12-15H2,1H3,(H,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.025 kcal/mol

Physical Properties
Molecular Weight: 363.933 g/mol	logS: -4.00827	SlogP: 3.563	Reactive groups: 0

Topological Properties
Globularity: 0.0870333	Sterimol/B1: 3.53539	Sterimol/B2: 3.59303	Sterimol/B3: 4.14067
Sterimol/B4: 9.22081	Sterimol/L: 17.4099

Surface and Volume Properties
Accessible surface: 638.832	Positive charged surface: 457.891	Negative charged surface: 180.941	Volume: 367.25
Hydrophobic surface: 593.947	Hydrophilic surface: 44.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00911982
CHEMDIV-ZINC03626250