MMsINC Database Search


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MMsINC code: MMs00071433

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O=C1NCCN(CCCc2ccccc2)C1CC(O)=O

InChI:

InChI=1/C15H20N2O3/c18-14(19)11-13-15(20)16-8-10-17(13)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,20)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9582 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -1.71874	SlogP: 0.89427	Reactive groups: 0

Topological Properties
Globularity: 0.10931	Sterimol/B1: 2.6776	Sterimol/B2: 4.48534	Sterimol/B3: 4.69366
Sterimol/B4: 5.20519	Sterimol/L: 14.9258

Surface and Volume Properties
Accessible surface: 512.443	Positive charged surface: 344.269	Negative charged surface: 168.174	Volume: 272.375
Hydrophobic surface: 372.641	Hydrophilic surface: 139.802

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.