MMsINC Database Search


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MMsINC code: MMs00254152

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CCNC(=O)C)cccc2

InChI:

InChI=1/C18H18ClN3O/c1-13(23)20-11-10-18-21-16-4-2-3-5-17(16)22(18)12-14-6-8-15(19)9-7-14/h2-9H,10-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0463 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -4.24756	SlogP: 3.68297	Reactive groups: 0

Topological Properties
Globularity: 0.0834351	Sterimol/B1: 3.35769	Sterimol/B2: 3.6501	Sterimol/B3: 6.00483
Sterimol/B4: 7.18297	Sterimol/L: 14.8184

Surface and Volume Properties
Accessible surface: 584.497	Positive charged surface: 316.057	Negative charged surface: 268.44	Volume: 314.625
Hydrophobic surface: 494.377	Hydrophilic surface: 90.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.