MMsINC Database Search


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MMsINC code: MMs00422812

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NCc1[nH]c2c(cc(cc2)C)c1)C1CCCCC1

InChI:

InChI=1/C17H22N2O/c1-12-7-8-16-14(9-12)10-15(19-16)11-18-17(20)13-5-3-2-4-6-13/h7-10,13,19H,2-6,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4056 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -4.30227	SlogP: 3.93922	Reactive groups: 0

Topological Properties
Globularity: 0.0599482	Sterimol/B1: 2.27963	Sterimol/B2: 3.86331	Sterimol/B3: 4.71165
Sterimol/B4: 4.90825	Sterimol/L: 17.3995

Surface and Volume Properties
Accessible surface: 554.011	Positive charged surface: 380.943	Negative charged surface: 167.439	Volume: 281.75
Hydrophobic surface: 484.955	Hydrophilic surface: 69.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.