MMsINC Database Search


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MMsINC code: MMs03211103

Type: Neutral
Formula: C₂₀H₂₉NO

SMILES:

Oc1c2ncccc2ccc1C(CCC(CCCC)CC)C

InChI:

InChI=1/C20H29NO/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3828 kcal/mol

Physical Properties
Molecular Weight: 299.458 g/mol	logS: -6.92414	SlogP: 6.0405	Reactive groups: 0

Topological Properties
Globularity: 0.0774615	Sterimol/B1: 2.11523	Sterimol/B2: 3.03327	Sterimol/B3: 5.16449
Sterimol/B4: 8.54885	Sterimol/L: 17.7787

Surface and Volume Properties
Accessible surface: 609.573	Positive charged surface: 433.645	Negative charged surface: 170.809	Volume: 332.5
Hydrophobic surface: 487.48	Hydrophilic surface: 122.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.