MMsINC Database Search


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MMsINC code: MMs03493719

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(C)c1cc2c([nH]cc2CC[NH2+]C2CC2)cc1OC

InChI:

InChI=1/C15H20N2O2/c1-18-14-7-12-10(5-6-16-11-3-4-11)9-17-13(12)8-15(14)19-2/h7-9,11,16-17H,3-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8376 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.1055	SlogP: 1.45337	Reactive groups: 0

Topological Properties
Globularity: 0.0556167	Sterimol/B1: 2.43053	Sterimol/B2: 2.9978	Sterimol/B3: 4.0421
Sterimol/B4: 8.43174	Sterimol/L: 16.4017

Surface and Volume Properties
Accessible surface: 541.079	Positive charged surface: 432.213	Negative charged surface: 103.73	Volume: 272.625
Hydrophobic surface: 412.596	Hydrophilic surface: 128.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03493718
PUBCHEM-ZINC06017877