MMsINC Database Search


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MMsINC code: MMs02252490

Type: Neutral
Formula: C₁₈H₂₆ClN₃

SMILES:

Clc1c2c(cccc2)c(nc1)NC(CCCN(CC)CC)C

InChI:

InChI=1/C18H26ClN3/c1-4-22(5-2)12-8-9-14(3)21-18-16-11-7-6-10-15(16)17(19)13-20-18/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4946 kcal/mol

Physical Properties
Molecular Weight: 319.88 g/mol	logS: -4.12969	SlogP: 4.8106	Reactive groups: 0

Topological Properties
Globularity: 0.170926	Sterimol/B1: 2.49699	Sterimol/B2: 4.01954	Sterimol/B3: 6.32511
Sterimol/B4: 6.90279	Sterimol/L: 15.0339

Surface and Volume Properties
Accessible surface: 612.693	Positive charged surface: 402.025	Negative charged surface: 200.091	Volume: 333.875
Hydrophobic surface: 537.171	Hydrophilic surface: 75.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02252492
NCID-ZINC01599090