MMsINC Database Search


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MMsINC code: MMs02339153

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(NC(Cc1ccccc1)C)N

InChI:

InChI=1/C10H14N2O/c1-8(12-10(11)13)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H3,11,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.479178 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.8669	SlogP: 1.28587	Reactive groups: 0

Topological Properties
Globularity: 0.177051	Sterimol/B1: 2.53351	Sterimol/B2: 3.1856	Sterimol/B3: 3.705
Sterimol/B4: 6.27296	Sterimol/L: 10.7341

Surface and Volume Properties
Accessible surface: 392.238	Positive charged surface: 248.088	Negative charged surface: 144.15	Volume: 186
Hydrophobic surface: 260.445	Hydrophilic surface: 131.793

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.