MMsINC Database Search


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MMsINC code: MMs02630235

Type: Neutral
Formula: C₁₅H₁₈ClN₃O

SMILES:

Clc1cc(CN2CCN(CC2)C)c(O)c2ncccc12

InChI:

InChI=1/C15H18ClN3O/c1-18-5-7-19(8-6-18)10-11-9-13(16)12-3-2-4-17-14(12)15(11)20/h2-4,9,20H,5-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.874 kcal/mol

Physical Properties
Molecular Weight: 291.782 g/mol	logS: -2.26394	SlogP: 2.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0999582	Sterimol/B1: 2.94503	Sterimol/B2: 3.0917	Sterimol/B3: 4.85381
Sterimol/B4: 6.20055	Sterimol/L: 14.9737

Surface and Volume Properties
Accessible surface: 509.162	Positive charged surface: 370.761	Negative charged surface: 132.832	Volume: 274.875
Hydrophobic surface: 451.321	Hydrophilic surface: 57.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02630236
PUBCHEM-ZINC00049363