MMsINC Database Search


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MMsINC code: MMs03383906

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCCc1cccc(C)c1C)N

InChI:

InChI=1/C11H16N2O/c1-8-4-3-5-10(9(8)2)6-7-13-11(12)14/h3-5H,6-7H2,1-2H3,(H3,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7143 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.48753	SlogP: 1.51421	Reactive groups: 0

Topological Properties
Globularity: 0.0751423	Sterimol/B1: 2.51538	Sterimol/B2: 3.27329	Sterimol/B3: 3.47997
Sterimol/B4: 6.04493	Sterimol/L: 13.4875

Surface and Volume Properties
Accessible surface: 420.264	Positive charged surface: 269.08	Negative charged surface: 151.183	Volume: 202
Hydrophobic surface: 287.635	Hydrophilic surface: 132.629

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.