MMsINC Database Search


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MMsINC code: MMs00113191

Type: Ionized
Formula: C₁₈H₂₈ClN₂O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCC(CC1)C(=O)NCCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8086 kcal/mol

Physical Properties
Molecular Weight: 323.888 g/mol	logS: -4.00708	SlogP: 2.5636	Reactive groups: 0

Topological Properties
Globularity: 0.0509492	Sterimol/B1: 3.71263	Sterimol/B2: 4.00344	Sterimol/B3: 4.50702
Sterimol/B4: 5.85143	Sterimol/L: 18.9759

Surface and Volume Properties
Accessible surface: 631.832	Positive charged surface: 427.333	Negative charged surface: 204.499	Volume: 340.5
Hydrophobic surface: 535.119	Hydrophilic surface: 96.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00113190
ASINEX-ZINC00299575