MMsINC Database Search


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MMsINC code: MMs02099884

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O=C1N(CCC1)CC(O)C[NH2+]Cc1ccc(cc1)C

InChI:

InChI=1/C15H22N2O2/c1-12-4-6-13(7-5-12)9-16-10-14(18)11-17-8-2-3-15(17)19/h4-7,14,16,18H,2-3,8-11H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7983 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -1.67148	SlogP: 0.30812	Reactive groups: 0

Topological Properties
Globularity: 0.0592196	Sterimol/B1: 2.55696	Sterimol/B2: 3.39795	Sterimol/B3: 3.85368
Sterimol/B4: 5.56155	Sterimol/L: 17.2521

Surface and Volume Properties
Accessible surface: 548.767	Positive charged surface: 393.849	Negative charged surface: 154.919	Volume: 277.25
Hydrophobic surface: 456.703	Hydrophilic surface: 92.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02099883
KEYORGANICS-ZINC01391348