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MMsINC code: MMs03057388

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

Clc1ccccc1C(N1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C18H21ClN2O/c1-22-17-9-5-3-7-15(17)18(21-12-10-20-11-13-21)14-6-2-4-8-16(14)19/h2-9,18,20H,10-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.535 kcal/mol

Physical Properties
Molecular Weight: 316.832 g/mol	logS: -3.72468	SlogP: 3.4387	Reactive groups: 0

Topological Properties
Globularity: 0.473942	Sterimol/B1: 2.17721	Sterimol/B2: 3.58789	Sterimol/B3: 7.50901
Sterimol/B4: 7.86113	Sterimol/L: 11.2735

Surface and Volume Properties
Accessible surface: 520.506	Positive charged surface: 355.715	Negative charged surface: 164.791	Volume: 309.125
Hydrophobic surface: 488.422	Hydrophilic surface: 32.084

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

MMs03057389
PUBCHEM-ZINC03724180