MMsINC Database Search


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MMsINC code: MMs01275067

Type: Neutral
Formula: C₁₈H₂₉NO₂

SMILES:

O(CC(O)CN1CCC(CC1)C)c1c(C)c(ccc1C)C

InChI:

InChI=1/C18H29NO2/c1-13-7-9-19(10-8-13)11-17(20)12-21-18-15(3)6-5-14(2)16(18)4/h5-6,13,17,20H,7-12H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6496 kcal/mol

Physical Properties
Molecular Weight: 291.435 g/mol	logS: -3.19484	SlogP: 3.08346	Reactive groups: 0

Topological Properties
Globularity: 0.0427062	Sterimol/B1: 2.20852	Sterimol/B2: 3.2014	Sterimol/B3: 3.62461
Sterimol/B4: 7.21208	Sterimol/L: 17.6043

Surface and Volume Properties
Accessible surface: 577.704	Positive charged surface: 421.58	Negative charged surface: 156.124	Volume: 316.125
Hydrophobic surface: 517.305	Hydrophilic surface: 60.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01275068
ENAMINE-ZINC02650478