MMsINC Database Search


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MMsINC code: MMs02864581

Type: Neutral
Formula: C₁₈H₂₅NO₂

SMILES:

O(C(=O)c1ccccc1NC)C(CCC=C(C)C)(C=C)C

InChI:

InChI=1/C18H25NO2/c1-6-18(4,13-9-10-14(2)3)21-17(20)15-11-7-8-12-16(15)19-5/h6-8,10-12,19H,1,9,13H2,2-5H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.931 kcal/mol

Physical Properties
Molecular Weight: 287.403 g/mol	logS: -4.25413	SlogP: 4.5762	Reactive groups: 0

Topological Properties
Globularity: 0.0646814	Sterimol/B1: 3.14566	Sterimol/B2: 3.47187	Sterimol/B3: 4.3133
Sterimol/B4: 7.29207	Sterimol/L: 15.8792

Surface and Volume Properties
Accessible surface: 567.357	Positive charged surface: 384.312	Negative charged surface: 183.044	Volume: 308.875
Hydrophobic surface: 487.384	Hydrophilic surface: 79.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.