MMsINC Database Search


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MMsINC code: MMs00787607

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(CC)c1cc(ccc1)C(=O)NC(C)c1cc2CCCCc2cc1

InChI:

InChI=1/C21H25NO2/c1-3-24-20-10-6-9-19(14-20)21(23)22-15(2)17-12-11-16-7-4-5-8-18(16)13-17/h6,9-15H,3-5,7-8H2,1-2H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.861 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.87995	SlogP: 4.55054	Reactive groups: 0

Topological Properties
Globularity: 0.051925	Sterimol/B1: 2.75329	Sterimol/B2: 4.35878	Sterimol/B3: 4.53607
Sterimol/B4: 5.24986	Sterimol/L: 20.0568

Surface and Volume Properties
Accessible surface: 620.994	Positive charged surface: 412.957	Negative charged surface: 208.037	Volume: 338.25
Hydrophobic surface: 538.349	Hydrophilic surface: 82.645

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