MMsINC Database Search


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MMsINC code: MMs00270835

Type: Neutral
Formula: C₁₀H₁₆N₂O

SMILES:

OCCCNC(C)c1ncccc1

InChI:

InChI=1/C10H16N2O/c1-9(11-7-4-8-13)10-5-2-3-6-12-10/h2-3,5-6,9,11,13H,4,7-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8781 kcal/mol

Physical Properties
Molecular Weight: 180.251 g/mol	logS: -0.3466	SlogP: 1.2101	Reactive groups: 0

Topological Properties
Globularity: 0.0795154	Sterimol/B1: 2.19816	Sterimol/B2: 2.46158	Sterimol/B3: 3.98545
Sterimol/B4: 5.96238	Sterimol/L: 14.1232

Surface and Volume Properties
Accessible surface: 425.466	Positive charged surface: 318.221	Negative charged surface: 107.245	Volume: 193.5
Hydrophobic surface: 333.009	Hydrophilic surface: 92.457

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00270836
ASINEX-ZINC02396125