MMsINC Database Search


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MMsINC code: MMs02359148

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(N(Cc1ccccc1)C)NC

InChI:

InChI=1/C10H14N2O/c1-11-10(13)12(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.32744 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.26624	SlogP: 1.7242	Reactive groups: 0

Topological Properties
Globularity: 0.128151	Sterimol/B1: 2.30168	Sterimol/B2: 3.05318	Sterimol/B3: 4.23229
Sterimol/B4: 5.47688	Sterimol/L: 11.9362

Surface and Volume Properties
Accessible surface: 397.762	Positive charged surface: 296.671	Negative charged surface: 101.092	Volume: 186.5
Hydrophobic surface: 348.707	Hydrophilic surface: 49.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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.