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MMsINC code: MMs02109193

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O(CC(O)CN1CCCCC1)c1c2cc([nH]c2ccc1)C

InChI:

InChI=1/C17H24N2O2/c1-13-10-15-16(18-13)6-5-7-17(15)21-12-14(20)11-19-8-3-2-4-9-19/h5-7,10,14,18,20H,2-4,8-9,11-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4896 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.48805	SlogP: 2.70192	Reactive groups: 0

Topological Properties
Globularity: 0.0341523	Sterimol/B1: 2.30861	Sterimol/B2: 3.44143	Sterimol/B3: 3.48047
Sterimol/B4: 8.12812	Sterimol/L: 16.893

Surface and Volume Properties
Accessible surface: 573.539	Positive charged surface: 413.814	Negative charged surface: 154.161	Volume: 297.75
Hydrophobic surface: 499.603	Hydrophilic surface: 73.936

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

MMs02109194
KEYORGANICS-ZINC01405772