MMsINC Database Search


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MMsINC code: MMs02327874

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O(C)c1ccc(cc1)CN(C)c1ncccc1

InChI:

InChI=1/C14H16N2O/c1-16(14-5-3-4-10-15-14)11-12-6-8-13(17-2)9-7-12/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3734 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.18369	SlogP: 2.993	Reactive groups: 0

Topological Properties
Globularity: 0.102267	Sterimol/B1: 2.20195	Sterimol/B2: 3.11995	Sterimol/B3: 4.04922
Sterimol/B4: 6.81669	Sterimol/L: 14.0425

Surface and Volume Properties
Accessible surface: 459.146	Positive charged surface: 341.109	Negative charged surface: 118.037	Volume: 239.875
Hydrophobic surface: 431.154	Hydrophilic surface: 27.992

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