MMsINC Database Search


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MMsINC code: MMs02336844

Type: Tautomer
Formula: C₁₈H₂₆ClN₃

SMILES:

Clc1cc2nccc(NC(CCCCNC(C)C)C)c2cc1

InChI:

InChI=1/C18H26ClN3/c1-13(2)20-10-5-4-6-14(3)22-17-9-11-21-18-12-15(19)7-8-16(17)18/h7-9,11-14,20H,4-6,10H2,1-3H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4633 kcal/mol

Physical Properties
Molecular Weight: 319.88 g/mol	logS: -3.85805	SlogP: 4.8569	Reactive groups: 0

Topological Properties
Globularity: 0.0751463	Sterimol/B1: 3.5052	Sterimol/B2: 4.35559	Sterimol/B3: 4.64324
Sterimol/B4: 7.93642	Sterimol/L: 16.5943

Surface and Volume Properties
Accessible surface: 618.877	Positive charged surface: 404.647	Negative charged surface: 209.667	Volume: 330.375
Hydrophobic surface: 518.799	Hydrophilic surface: 100.078

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02336843
NCID-ZINC01709183