MMsINC Database Search


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MMsINC code: MMs00534435

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)NCCCO)c1ccccc1

InChI:

InChI=1/C14H18N2O3/c17-8-4-7-15-14(19)11-9-13(18)16(10-11)12-5-2-1-3-6-12/h1-3,5-6,11,17H,4,7-10H2,(H,15,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1176 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.44002	SlogP: 0.5381	Reactive groups: 0

Topological Properties
Globularity: 0.0898906	Sterimol/B1: 2.097	Sterimol/B2: 3.6207	Sterimol/B3: 3.98656
Sterimol/B4: 6.08164	Sterimol/L: 16.8093

Surface and Volume Properties
Accessible surface: 510.529	Positive charged surface: 343.646	Negative charged surface: 166.884	Volume: 256.5
Hydrophobic surface: 383.973	Hydrophilic surface: 126.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.