MMsINC Database Search


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MMsINC code: MMs00695132

Type: Neutral
Formula: C₁₀H₂₀N₂O

SMILES:

O=C(NCCCC)N1CCCCC1

InChI:

InChI=1/C10H20N2O/c1-2-3-7-11-10(13)12-8-5-4-6-9-12/h2-9H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.9446 kcal/mol

Physical Properties
Molecular Weight: 184.283 g/mol	logS: -1.29669	SlogP: 1.982	Reactive groups: 0

Topological Properties
Globularity: 0.0454855	Sterimol/B1: 2.9604	Sterimol/B2: 3.17537	Sterimol/B3: 3.40457
Sterimol/B4: 4.59763	Sterimol/L: 14.3968

Surface and Volume Properties
Accessible surface: 431.755	Positive charged surface: 349.699	Negative charged surface: 82.0557	Volume: 202.875
Hydrophobic surface: 367.433	Hydrophilic surface: 64.322

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.