MMsINC Database Search


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MMsINC code: MMs02380255

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

O(C)c1cc2[nH]c3c(CC[NH+](C)C3C)c2cc1

InChI:

InChI=1/C14H18N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-5,8-9,15H,6-7H2,1-3H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5568 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -2.23622	SlogP: 1.40377	Reactive groups: 0

Topological Properties
Globularity: 0.0352172	Sterimol/B1: 2.37692	Sterimol/B2: 2.53813	Sterimol/B3: 3.59135
Sterimol/B4: 6.30806	Sterimol/L: 15.0949

Surface and Volume Properties
Accessible surface: 464.877	Positive charged surface: 366.774	Negative charged surface: 92.364	Volume: 244.125
Hydrophobic surface: 382.154	Hydrophilic surface: 82.723

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:

MMs02380254
NCID-ZINC02539688