MMsINC Database Search


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MMsINC code: MMs02215413

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)NCC

InChI:

InChI=1/C11H16N2O/c1-4-12-11(14)13-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7933 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.38979	SlogP: 2.44484	Reactive groups: 0

Topological Properties
Globularity: 0.0225442	Sterimol/B1: 2.54927	Sterimol/B2: 2.8574	Sterimol/B3: 3.96035
Sterimol/B4: 4.71958	Sterimol/L: 14.5364

Surface and Volume Properties
Accessible surface: 435.366	Positive charged surface: 298.894	Negative charged surface: 136.472	Volume: 203.875
Hydrophobic surface: 357.922	Hydrophilic surface: 77.444

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.