MMsINC Database Search


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MMsINC code: MMs02495089

Type: Tautomer
Formula: C₁₄H₃₂N₃+3

SMILES:

[NH+]12CC(CC1CCCC2)C([NH2+]CC[NH+](C)C)C

InChI:

InChI=1/C14H29N3/c1-12(15-7-9-16(2)3)13-10-14-6-4-5-8-17(14)11-13/h12-15H,4-11H2,1-3H3/p+3/t12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7713 kcal/mol

Physical Properties
Molecular Weight: 242.431 g/mol	logS: -0.58839	SlogP: -2.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0499375	Sterimol/B1: 2.09762	Sterimol/B2: 2.92558	Sterimol/B3: 3.37488
Sterimol/B4: 7.03985	Sterimol/L: 16.2289

Surface and Volume Properties
Accessible surface: 534.041	Positive charged surface: 494.139	Negative charged surface: 39.9025	Volume: 287.5
Hydrophobic surface: 421.452	Hydrophilic surface: 112.589

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

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:

MMs02495088
NCID-ZINC05758935