MMsINC Database Search


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MMsINC code: MMs02208620

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)CC

InChI:

InChI=1/C14H18N2O/c1-3-12-14-10(6-7-15-12)11-8-9(17-2)4-5-13(11)16-14/h4-5,8,12,15-16H,3,6-7H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3816 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -2.30704	SlogP: 1.84257	Reactive groups: 0

Topological Properties
Globularity: 0.0346415	Sterimol/B1: 2.67704	Sterimol/B2: 3.07908	Sterimol/B3: 3.34835
Sterimol/B4: 6.00006	Sterimol/L: 14.9376

Surface and Volume Properties
Accessible surface: 468.308	Positive charged surface: 364.834	Negative charged surface: 97.9588	Volume: 241.375
Hydrophobic surface: 387.789	Hydrophilic surface: 80.519

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:

MMs02208619
NANOSIN-ZINC04644867