MMsINC Database Search


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MMsINC code: MMs02256825

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

O(C)c1cc2c([nH]cc2CC[NH+]2CCCC2)cc1

InChI:

InChI=1/C15H20N2O/c1-18-13-4-5-15-14(10-13)12(11-16-15)6-9-17-7-2-3-8-17/h4-5,10-11,16H,2-3,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3195 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.18607	SlogP: 1.39767	Reactive groups: 0

Topological Properties
Globularity: 0.0457396	Sterimol/B1: 2.54888	Sterimol/B2: 3.14024	Sterimol/B3: 3.52821
Sterimol/B4: 7.61191	Sterimol/L: 14.9728

Surface and Volume Properties
Accessible surface: 508.213	Positive charged surface: 396.121	Negative charged surface: 106.807	Volume: 260.875
Hydrophobic surface: 425.829	Hydrophilic surface: 82.384

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

MMs02256824
NCID-ZINC01604328