MMsINC Database Search


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MMsINC code: MMs03119700

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(N(Cc1n(ccc1)C)CC=C)c1ccc(cc1)CCCCC

InChI:

InChI=1/C21H28N2O/c1-4-6-7-9-18-11-13-19(14-12-18)21(24)23(15-5-2)17-20-10-8-16-22(20)3/h5,8,10-14,16H,2,4,6-7,9,15,17H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5102 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.7141	SlogP: 5.21177	Reactive groups: 0

Topological Properties
Globularity: 0.106639	Sterimol/B1: 3.62243	Sterimol/B2: 4.43047	Sterimol/B3: 5.32603
Sterimol/B4: 6.91985	Sterimol/L: 17.0235

Surface and Volume Properties
Accessible surface: 632.197	Positive charged surface: 419.59	Negative charged surface: 212.607	Volume: 355.375
Hydrophobic surface: 507.774	Hydrophilic surface: 124.423

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

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.