MMsINC Database Search


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MMsINC code: MMs00723953

Type: Neutral
Formula: C₁₈H₂₉NO

SMILES:

O(CCCCNC1CCCCC1)c1ccc(cc1C)C

InChI:

InChI=1/C18H29NO/c1-15-10-11-18(16(2)14-15)20-13-7-6-12-19-17-8-4-3-5-9-17/h10-11,14,17,19H,3-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8526 kcal/mol

Physical Properties
Molecular Weight: 275.436 g/mol	logS: -3.71127	SlogP: 4.38474	Reactive groups: 0

Topological Properties
Globularity: 0.025562	Sterimol/B1: 2.88784	Sterimol/B2: 3.10429	Sterimol/B3: 3.55134
Sterimol/B4: 5.88536	Sterimol/L: 19.9935

Surface and Volume Properties
Accessible surface: 604.546	Positive charged surface: 455.234	Negative charged surface: 149.312	Volume: 312.25
Hydrophobic surface: 588.781	Hydrophilic surface: 15.765

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

MMs00723954
CHEMBRIDGE-ZINC02839412