MMsINC Database Search


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MMsINC code: MMs03589681

Type: Neutral
Formula: C₁₉H₁₈ClN₃

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1CN1CCc2c(C1)cccc2

InChI:

InChI=1/C19H18ClN3/c20-18-7-5-15(6-8-18)19-17(11-21-22-19)13-23-10-9-14-3-1-2-4-16(14)12-23/h1-8,11H,9-10,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.248 kcal/mol

Physical Properties
Molecular Weight: 323.827 g/mol	logS: -4.77361	SlogP: 4.82117	Reactive groups: 0

Topological Properties
Globularity: 0.152639	Sterimol/B1: 2.45152	Sterimol/B2: 5.23041	Sterimol/B3: 5.2833
Sterimol/B4: 6.54318	Sterimol/L: 14.3053

Surface and Volume Properties
Accessible surface: 549.336	Positive charged surface: 304.569	Negative charged surface: 244.767	Volume: 311.25
Hydrophobic surface: 481.882	Hydrophilic surface: 67.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03589682
PUBCHEM-ZINC06188387