MMsINC Database Search


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MMsINC code: MMs02230071

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O(C(=O)CC(N1CCCCC1)c1ccccc1)CC(C)C

InChI:

InChI=1/C18H27NO2/c1-15(2)14-21-18(20)13-17(16-9-5-3-6-10-16)19-11-7-4-8-12-19/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1177 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -3.03132	SlogP: 3.8984	Reactive groups: 1

Topological Properties
Globularity: 0.0891539	Sterimol/B1: 2.91007	Sterimol/B2: 4.19364	Sterimol/B3: 4.3869
Sterimol/B4: 7.4706	Sterimol/L: 15.9568

Surface and Volume Properties
Accessible surface: 571.777	Positive charged surface: 425.609	Negative charged surface: 146.168	Volume: 311.5
Hydrophobic surface: 510.917	Hydrophilic surface: 60.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02230072
NCID-ZINC01569418