MMsINC Database Search


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MMsINC code: MMs02350492

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C(N1CCNCC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H21ClN2O/c1-22-17-8-4-15(5-9-17)18(21-12-10-20-11-13-21)14-2-6-16(19)7-3-14/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)=99.3044 kcal/mol

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

Topological Properties
Globularity: 0.210205	Sterimol/B1: 3.24539	Sterimol/B2: 5.1786	Sterimol/B3: 5.64533
Sterimol/B4: 7.42376	Sterimol/L: 13.8398

Surface and Volume Properties
Accessible surface: 562.876	Positive charged surface: 376.337	Negative charged surface: 186.54	Volume: 311.875
Hydrophobic surface: 519.223	Hydrophilic surface: 43.653

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

MMs02350493
NCID-ZINC01726840