MMsINC Database Search


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MMsINC code: MMs02846637

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1cc2n(c3cc(OC)ccc3c2cc1)CCC[NH+](C)C

InChI:

InChI=1/C18H21ClN2O/c1-20(2)9-4-10-21-17-11-13(19)5-7-15(17)16-8-6-14(22-3)12-18(16)21/h5-8,11-12H,4,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8749 kcal/mol

Physical Properties
Molecular Weight: 317.84 g/mol	logS: -4.27541	SlogP: 3.2575	Reactive groups: 0

Topological Properties
Globularity: 0.0713492	Sterimol/B1: 2.23742	Sterimol/B2: 4.77067	Sterimol/B3: 7.02726
Sterimol/B4: 7.9093	Sterimol/L: 13.3624

Surface and Volume Properties
Accessible surface: 589.112	Positive charged surface: 398.3	Negative charged surface: 179.681	Volume: 320
Hydrophobic surface: 522.101	Hydrophilic surface: 67.011

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02846636
PUBCHEM-ZINC02006649