MMsINC Database Search


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MMsINC code: MMs02862061

Type: Ionized
Formula: C₁₉H₃₁N₃+2

SMILES:

[NH+](CCn1cc(c2c1cccc2)C1[NH+](CCC1)C)(CC)CC

InChI:

InChI=1/C19H29N3/c1-4-21(5-2)13-14-22-15-17(18-11-8-12-20(18)3)16-9-6-7-10-19(16)22/h6-7,9-10,15,18H,4-5,8,11-14H2,1-3H3/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1171 kcal/mol

Physical Properties
Molecular Weight: 301.478 g/mol	logS: -2.49615	SlogP: 1.2775	Reactive groups: 0

Topological Properties
Globularity: 0.104628	Sterimol/B1: 2.96624	Sterimol/B2: 5.12079	Sterimol/B3: 5.31604
Sterimol/B4: 6.34974	Sterimol/L: 14.9238

Surface and Volume Properties
Accessible surface: 606.016	Positive charged surface: 472.772	Negative charged surface: 130.064	Volume: 340.25
Hydrophobic surface: 503.138	Hydrophilic surface: 102.878

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

MMs02862060
PUBCHEM-ZINC02037583