MMsINC Database Search


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MMsINC code: MMs00848929

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(NC1CCCC1)C(N(C)C)c1ccccc1

InChI:

InChI=1/C15H22N2O/c1-17(2)14(12-8-4-3-5-9-12)15(18)16-13-10-6-7-11-13/h3-5,8-9,13-14H,6-7,10-11H2,1-2H3,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0878 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -2.38482	SlogP: 2.4436	Reactive groups: 0

Topological Properties
Globularity: 0.11974	Sterimol/B1: 3.17731	Sterimol/B2: 3.48008	Sterimol/B3: 4.05344
Sterimol/B4: 7.15187	Sterimol/L: 12.3583

Surface and Volume Properties
Accessible surface: 501.866	Positive charged surface: 377.116	Negative charged surface: 124.75	Volume: 264
Hydrophobic surface: 478.785	Hydrophilic surface: 23.081

Pharmacophoric Properties
Hydrogen bond donors: 1	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.