MMsINC Database Search


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MMsINC code: MMs02854536

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NNCCCc1ccccc1)C

InChI:

InChI=1/C11H16N2O/c1-10(14)13-12-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3306 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.4989	SlogP: 1.25987	Reactive groups: 0

Topological Properties
Globularity: 0.0517507	Sterimol/B1: 3.45669	Sterimol/B2: 3.51581	Sterimol/B3: 3.63326
Sterimol/B4: 3.69526	Sterimol/L: 15.7205

Surface and Volume Properties
Accessible surface: 451.866	Positive charged surface: 287.826	Negative charged surface: 164.04	Volume: 205.25
Hydrophobic surface: 368.778	Hydrophilic surface: 83.088

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