MMsINC Database Search


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MMsINC code: MMs00044169

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(N(C)c1cc(ccc1)CN)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8767 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.15326	SlogP: 1.3944	Reactive groups: 0

Topological Properties
Globularity: 0.105566	Sterimol/B1: 2.44924	Sterimol/B2: 3.30411	Sterimol/B3: 4.24554
Sterimol/B4: 5.08756	Sterimol/L: 11.8559

Surface and Volume Properties
Accessible surface: 399.491	Positive charged surface: 282.533	Negative charged surface: 116.959	Volume: 186.625
Hydrophobic surface: 293.028	Hydrophilic surface: 106.463

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00044170
APOLLO-ZINC00153946