MMsINC Database Search


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MMsINC code: MMs00123341

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N1CCCCC1c1cccnc1)c1ccccc1

InChI:

InChI=1/C17H18N2O/c20-17(14-7-2-1-3-8-14)19-12-5-4-10-16(19)15-9-6-11-18-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.481 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -2.68893	SlogP: 3.5445	Reactive groups: 0

Topological Properties
Globularity: 0.134977	Sterimol/B1: 3.3764	Sterimol/B2: 3.72608	Sterimol/B3: 3.7273
Sterimol/B4: 6.7779	Sterimol/L: 12.8481

Surface and Volume Properties
Accessible surface: 481.867	Positive charged surface: 329.212	Negative charged surface: 152.655	Volume: 265.5
Hydrophobic surface: 455.769	Hydrophilic surface: 26.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.