MMsINC Database Search


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MMsINC code: MMs00703823

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O=C(NC(C(C)C)c1ccccc1)C(C(C)C)c1ccccc1

InChI:

InChI=1/C21H27NO/c1-15(2)19(17-11-7-5-8-12-17)21(23)22-20(16(3)4)18-13-9-6-10-14-18/h5-16,19-20H,1-4H3,(H,22,23)/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3158 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -5.32334	SlogP: 5.0352	Reactive groups: 0

Topological Properties
Globularity: 0.106737	Sterimol/B1: 2.45437	Sterimol/B2: 3.662	Sterimol/B3: 3.91151
Sterimol/B4: 7.91569	Sterimol/L: 15.5674

Surface and Volume Properties
Accessible surface: 581.11	Positive charged surface: 368.875	Negative charged surface: 212.235	Volume: 334.75
Hydrophobic surface: 504.898	Hydrophilic surface: 76.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.