MMsINC Database Search


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MMsINC code: MMs03845545

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

OC(C[NH2+]Cc1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C17H22N2O/c1-19(2)16-10-8-14(9-11-16)12-18-13-17(20)15-6-4-3-5-7-15/h3-11,17-18,20H,12-13H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7936 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -2.59376	SlogP: 1.9115	Reactive groups: 0

Topological Properties
Globularity: 0.0420388	Sterimol/B1: 2.35168	Sterimol/B2: 2.75333	Sterimol/B3: 4.03078
Sterimol/B4: 5.61429	Sterimol/L: 18.4158

Surface and Volume Properties
Accessible surface: 563.272	Positive charged surface: 421.545	Negative charged surface: 141.727	Volume: 295
Hydrophobic surface: 502.938	Hydrophilic surface: 60.334

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

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Parent related molecule:

MMs03845544
PUBCHEM-ZINC06710060