MMsINC Database Search


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MMsINC code: MMs00113076

Type: Neutral
Formula: C₁₈H₂₇ClN₂O

SMILES:

Clc1ccccc1CN1CCC(CC1)C(=O)NCCC(C)C

InChI:

InChI=1/C18H27ClN2O/c1-14(2)7-10-20-18(22)15-8-11-21(12-9-15)13-16-5-3-4-6-17(16)19/h3-6,14-15H,7-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7864 kcal/mol

Physical Properties
Molecular Weight: 322.88 g/mol	logS: -4.03147	SlogP: 3.9807	Reactive groups: 0

Topological Properties
Globularity: 0.052738	Sterimol/B1: 3.7187	Sterimol/B2: 4.25861	Sterimol/B3: 4.38979
Sterimol/B4: 5.35731	Sterimol/L: 17.3769

Surface and Volume Properties
Accessible surface: 605.88	Positive charged surface: 409.901	Negative charged surface: 195.979	Volume: 331.625
Hydrophobic surface: 519.67	Hydrophilic surface: 86.21

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

MMs00113077
ASINEX-ZINC00299306