MMsINC Database Search


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MMsINC code: MMs00824104

Type: Neutral
Formula: C₁₉H₁₉ClN₂

SMILES:

Clc1cc2nc(NCC(C)c3ccccc3)cc(c2cc1)C

InChI:

InChI=1/C19H19ClN2/c1-13-10-19(22-18-11-16(20)8-9-17(13)18)21-12-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2982 kcal/mol

Physical Properties
Molecular Weight: 310.828 g/mol	logS: -5.32049	SlogP: 5.41222	Reactive groups: 0

Topological Properties
Globularity: 0.0465206	Sterimol/B1: 1.969	Sterimol/B2: 3.49144	Sterimol/B3: 3.65083
Sterimol/B4: 7.14907	Sterimol/L: 17.6149

Surface and Volume Properties
Accessible surface: 571.676	Positive charged surface: 304.948	Negative charged surface: 261.418	Volume: 309.5
Hydrophobic surface: 509.85	Hydrophilic surface: 61.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.