MMsINC Database Search


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MMsINC code: MMs03500514

Type: Neutral
Formula: C₁₅H₁₈ClN₃

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1CN1CCCCC1

InChI:

InChI=1/C15H18ClN3/c16-14-6-4-12(5-7-14)15-13(10-17-18-15)11-19-8-2-1-3-9-19/h4-7,10H,1-3,8-9,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5697 kcal/mol

Physical Properties
Molecular Weight: 275.783 g/mol	logS: -3.57599	SlogP: 3.9824	Reactive groups: 0

Topological Properties
Globularity: 0.244469	Sterimol/B1: 2.42724	Sterimol/B2: 4.81012	Sterimol/B3: 5.52253
Sterimol/B4: 5.95185	Sterimol/L: 12.0297

Surface and Volume Properties
Accessible surface: 491.18	Positive charged surface: 316.072	Negative charged surface: 175.108	Volume: 268.875
Hydrophobic surface: 425.435	Hydrophilic surface: 65.745

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

MMs03500515
PUBCHEM-ZINC06025530