MMsINC Database Search


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MMsINC code: MMs03525262

Type: Neutral
Formula: C₁₁H₁₈N₂O

SMILES:

OC1(CCN(CC1)C)c1n(ccc1)C

InChI:

InChI=1/C11H18N2O/c1-12-8-5-11(14,6-9-12)10-4-3-7-13(10)2/h3-4,7,14H,5-6,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5702 kcal/mol

Physical Properties
Molecular Weight: 194.278 g/mol	logS: -0.09632	SlogP: 1.609	Reactive groups: 0

Topological Properties
Globularity: 0.15556	Sterimol/B1: 2.1172	Sterimol/B2: 3.25548	Sterimol/B3: 3.98013
Sterimol/B4: 5.99682	Sterimol/L: 12.2315

Surface and Volume Properties
Accessible surface: 400.321	Positive charged surface: 319.332	Negative charged surface: 80.9894	Volume: 205.625
Hydrophobic surface: 349.623	Hydrophilic surface: 50.698

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

MMs03525263
PUBCHEM-ZINC06072426