MMsINC Database Search


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MMsINC code: MMs00307663

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C1Nc2cc(ccc2C=C1C[NH2+]C1CCCCC1C)C

InChI:

InChI=1/C18H24N2O/c1-12-7-8-14-10-15(18(21)20-17(14)9-12)11-19-16-6-4-3-5-13(16)2/h7-10,13,16,19H,3-6,11H2,1-2H3,(H,20,21)/p+1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9184 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.11416	SlogP: 2.47262	Reactive groups: 0

Topological Properties
Globularity: 0.0714201	Sterimol/B1: 3.01294	Sterimol/B2: 3.36329	Sterimol/B3: 4.14714
Sterimol/B4: 4.62207	Sterimol/L: 17.6336

Surface and Volume Properties
Accessible surface: 561.933	Positive charged surface: 401.301	Negative charged surface: 160.632	Volume: 302.125
Hydrophobic surface: 476.754	Hydrophilic surface: 85.179

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

MMs00307662
ASINEX-ZINC04130449