MMsINC Database Search


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MMsINC code: MMs02758244

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O=C(NC(C)c1cc2CCCCc2cc1)CCc1ccccc1

InChI:

InChI=1/C21H25NO/c1-16(19-13-12-18-9-5-6-10-20(18)15-19)22-21(23)14-11-17-7-3-2-4-8-17/h2-4,7-8,12-13,15-16H,5-6,9-11,14H2,1H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.985 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -5.44575	SlogP: 4.47081	Reactive groups: 0

Topological Properties
Globularity: 0.0598341	Sterimol/B1: 2.06978	Sterimol/B2: 3.2494	Sterimol/B3: 4.48597
Sterimol/B4: 7.2496	Sterimol/L: 18.7313

Surface and Volume Properties
Accessible surface: 614.04	Positive charged surface: 402.495	Negative charged surface: 211.545	Volume: 329.375
Hydrophobic surface: 559.167	Hydrophilic surface: 54.873

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.