MMsINC Database Search


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MMsINC code: MMs02215568

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1ccccc1)NCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9471 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.15894	SlogP: 2.4641	Reactive groups: 0

Topological Properties
Globularity: 0.0290849	Sterimol/B1: 2.9164	Sterimol/B2: 2.969	Sterimol/B3: 2.97294
Sterimol/B4: 4.73636	Sterimol/L: 14.7482

Surface and Volume Properties
Accessible surface: 431.678	Positive charged surface: 289.127	Negative charged surface: 142.551	Volume: 204.625
Hydrophobic surface: 331.858	Hydrophilic surface: 99.82

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.