MMsINC Database Search


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MMsINC code: MMs02687563

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1c(cc(OC(C(=O)NCc2ccncc2)C)cc1C)C

InChI:

InChI=1/C17H19ClN2O2/c1-11-8-15(9-12(2)16(11)18)22-13(3)17(21)20-10-14-4-6-19-7-5-14/h4-9,13H,10H2,1-3H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.146 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -3.50003	SlogP: 3.70194	Reactive groups: 0

Topological Properties
Globularity: 0.0649739	Sterimol/B1: 1.969	Sterimol/B2: 3.86553	Sterimol/B3: 4.09272
Sterimol/B4: 7.00562	Sterimol/L: 17.201

Surface and Volume Properties
Accessible surface: 580.827	Positive charged surface: 360.334	Negative charged surface: 220.494	Volume: 305.625
Hydrophobic surface: 491.303	Hydrophilic surface: 89.524

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: no related molecules available.