MMsINC Database Search


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MMsINC code: MMs02309119

Type: Ionized
Formula: C₁₉H₂₅N₂+

SMILES:

[NH+]1(CC(NC(c2ccccc2)c2ccccc2)CCC1)C

InChI:

InChI=1/C19H24N2/c1-21-14-8-13-18(15-21)20-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-20H,8,13-15H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4242 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -3.31916	SlogP: 2.1382	Reactive groups: 0

Topological Properties
Globularity: 0.153726	Sterimol/B1: 3.29152	Sterimol/B2: 4.62859	Sterimol/B3: 5.36307
Sterimol/B4: 5.92981	Sterimol/L: 14.3769

Surface and Volume Properties
Accessible surface: 551.874	Positive charged surface: 398.901	Negative charged surface: 152.973	Volume: 311.375
Hydrophobic surface: 505.224	Hydrophilic surface: 46.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02309117
NCID-ZINC01673171