MMsINC Database Search


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MMsINC code: MMs00384526

Type: Neutral
Formula: C₁₈H₂₈ClN₆+

SMILES:

Clc1cc(N2CC[NH+](CC2)C(CC)c2nnnn2C(C)C)c(cc1)C

InChI:

InChI=1/C18H27ClN6/c1-5-16(18-20-21-22-25(18)13(2)3)23-8-10-24(11-9-23)17-12-15(19)7-6-14(17)4/h6-7,12-13,16H,5,8-11H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6523 kcal/mol

Physical Properties
Molecular Weight: 363.917 g/mol	logS: -2.8571	SlogP: 2.26302	Reactive groups: 0

Topological Properties
Globularity: 0.0799212	Sterimol/B1: 2.33351	Sterimol/B2: 3.45437	Sterimol/B3: 4.33127
Sterimol/B4: 8.04573	Sterimol/L: 17.6527

Surface and Volume Properties
Accessible surface: 619.915	Positive charged surface: 368.128	Negative charged surface: 218.782	Volume: 364.75
Hydrophobic surface: 519.248	Hydrophilic surface: 100.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs00384527
ASINEX-ZINC04855712