MMsINC Database Search


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MMsINC code: MMs03023083

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

O=C(NC(C)c1ccccc1)C([NH2+]CCC)C

InChI:

InChI=1/C14H22N2O/c1-4-10-15-12(3)14(17)16-11(2)13-8-6-5-7-9-13/h5-9,11-12,15H,4,10H2,1-3H3,(H,16,17)/p+1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5997 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -2.45696	SlogP: 1.3212	Reactive groups: 0

Topological Properties
Globularity: 0.0908665	Sterimol/B1: 3.39464	Sterimol/B2: 3.46492	Sterimol/B3: 3.81165
Sterimol/B4: 5.30719	Sterimol/L: 16.3722

Surface and Volume Properties
Accessible surface: 525.827	Positive charged surface: 360.265	Negative charged surface: 165.561	Volume: 266.125
Hydrophobic surface: 415.583	Hydrophilic surface: 110.244

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

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:

MMs03023082
PUBCHEM-ZINC03615972