MMsINC Database Search


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MMsINC code: MMs02174240

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O\N=C(\N)/C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C13H20N2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15-16/h4-7,9-10,16H,8H2,1-3H3,(H2,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0011 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -3.73504	SlogP: 2.73497	Reactive groups: 0

Topological Properties
Globularity: 0.110621	Sterimol/B1: 3.09128	Sterimol/B2: 3.51361	Sterimol/B3: 3.82487
Sterimol/B4: 4.55413	Sterimol/L: 14.0004

Surface and Volume Properties
Accessible surface: 468.938	Positive charged surface: 325.253	Negative charged surface: 143.685	Volume: 239
Hydrophobic surface: 289.379	Hydrophilic surface: 179.559

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.