MMsINC Database Search


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MMsINC code: MMs03063112

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O(CC)c1c2ncccc2c(cc1)C1[NH2+]CCCC1

InChI:

InChI=1/C16H20N2O/c1-2-19-15-9-8-12(14-7-3-4-10-17-14)13-6-5-11-18-16(13)15/h5-6,8-9,11,14,17H,2-4,7,10H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5213 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.82127	SlogP: 2.5174	Reactive groups: 0

Topological Properties
Globularity: 0.0573556	Sterimol/B1: 2.75258	Sterimol/B2: 3.36677	Sterimol/B3: 3.56614
Sterimol/B4: 7.08815	Sterimol/L: 15.3098

Surface and Volume Properties
Accessible surface: 510.491	Positive charged surface: 393.311	Negative charged surface: 111.964	Volume: 271.125
Hydrophobic surface: 433.35	Hydrophilic surface: 77.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03063111
PUBCHEM-ZINC03734750