MMsINC Database Search


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MMsINC code: MMs00092410

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O(CC(O)CN1CCC(CC1)C)c1ccccc1CC=C

InChI:

InChI=1/C18H27NO2/c1-3-6-16-7-4-5-8-18(16)21-14-17(20)13-19-11-9-15(2)10-12-19/h3-5,7-8,15,17,20H,1,6,9-14H2,2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3562 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -3.55814	SlogP: 2.88667	Reactive groups: 0

Topological Properties
Globularity: 0.0419879	Sterimol/B1: 3.34196	Sterimol/B2: 3.55982	Sterimol/B3: 4.48037
Sterimol/B4: 6.14436	Sterimol/L: 17.3724

Surface and Volume Properties
Accessible surface: 597.113	Positive charged surface: 429.47	Negative charged surface: 167.643	Volume: 311.25
Hydrophobic surface: 485.735	Hydrophilic surface: 111.378

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

MMs00092411
ASINEX-ZINC00207423