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MMsINC code: MMs02683616

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NC(C(C)C)c1ccccc1)N

InChI:

InChI=1/C11H16N2O/c1-8(2)10(13-11(12)14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H3,12,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.37904 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.20897	SlogP: 2.1475	Reactive groups: 0

Topological Properties
Globularity: 0.16281	Sterimol/B1: 2.26103	Sterimol/B2: 2.85279	Sterimol/B3: 3.74719
Sterimol/B4: 6.82014	Sterimol/L: 11.6244

Surface and Volume Properties
Accessible surface: 403.641	Positive charged surface: 260.139	Negative charged surface: 143.502	Volume: 200.125
Hydrophobic surface: 264.132	Hydrophilic surface: 139.509

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.