MMsINC Database Search


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MMsINC code: MMs00877928

Type: Neutral
Formula: C₁₇H₁₈ClN₃

SMILES:

Clc1ccc(cc1)CNc1cc2ncn(c2cc1)C(C)C

InChI:

InChI=1/C17H18ClN3/c1-12(2)21-11-20-16-9-15(7-8-17(16)21)19-10-13-3-5-14(18)6-4-13/h3-9,11-12,19H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1204 kcal/mol

Physical Properties
Molecular Weight: 299.805 g/mol	logS: -4.65166	SlogP: 5.2446	Reactive groups: 0

Topological Properties
Globularity: 0.0556725	Sterimol/B1: 2.37165	Sterimol/B2: 3.01577	Sterimol/B3: 4.59353
Sterimol/B4: 4.87779	Sterimol/L: 18.4251

Surface and Volume Properties
Accessible surface: 560.258	Positive charged surface: 316.276	Negative charged surface: 243.982	Volume: 295.5
Hydrophobic surface: 472.348	Hydrophilic surface: 87.91

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

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Ions/Tautomers related molecules: no related molecules available.