MMsINC Database Search


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MMsINC code: MMs02674365

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCc1ccccc1)NC(C)C

InChI:

InChI=1/C11H16N2O/c1-9(2)13-11(14)12-8-10-6-4-3-5-7-10/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)=-7.75888 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.02665	SlogP: 2.1606	Reactive groups: 1

Topological Properties
Globularity: 0.0690152	Sterimol/B1: 2.5019	Sterimol/B2: 2.54096	Sterimol/B3: 4.20277
Sterimol/B4: 4.80136	Sterimol/L: 14.3495

Surface and Volume Properties
Accessible surface: 441.377	Positive charged surface: 292.903	Negative charged surface: 148.473	Volume: 205.125
Hydrophobic surface: 331.676	Hydrophilic surface: 109.701

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.