MMsINC Database Search


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MMsINC code: MMs03033042

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NNC(Cc1ccccc1)C)C

InChI:

InChI=1/C11H16N2O/c1-9(12-13-10(2)14)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4048 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.62434	SlogP: 1.25827	Reactive groups: 0

Topological Properties
Globularity: 0.0925017	Sterimol/B1: 2.35231	Sterimol/B2: 3.11379	Sterimol/B3: 3.28621
Sterimol/B4: 7.2223	Sterimol/L: 12.1811

Surface and Volume Properties
Accessible surface: 414.361	Positive charged surface: 247.819	Negative charged surface: 166.543	Volume: 203.5
Hydrophobic surface: 337.529	Hydrophilic surface: 76.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.