MMsINC Database Search


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MMsINC code: MMs02267192

Type: Ionized
Formula: C₁₅H₃₄N₄+2

SMILES:

[NH+](C(CC=1CCCC=1CC([NH+](C)C)CN)CN)(C)C

InChI:

InChI=1/C15H32N4/c1-18(2)14(10-16)8-12-6-5-7-13(12)9-15(11-17)19(3)4/h14-15H,5-11,16-17H2,1-4H3/p+2/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1531 kcal/mol

Physical Properties
Molecular Weight: 270.465 g/mol	logS: -0.0639	SlogP: -1.8093	Reactive groups: 0

Topological Properties
Globularity: 0.21526	Sterimol/B1: 3.9055	Sterimol/B2: 4.13773	Sterimol/B3: 5.4549
Sterimol/B4: 5.48089	Sterimol/L: 12.8018

Surface and Volume Properties
Accessible surface: 542.961	Positive charged surface: 502.384	Negative charged surface: 40.5777	Volume: 320.5
Hydrophobic surface: 358.183	Hydrophilic surface: 184.778

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

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:

MMs02267190
NCID-ZINC01618323