MMsINC Database Search


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MMsINC code: MMs02133709

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

o1nc(nc1C(C)c1ccc(cc1)CC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O/c1-14(2)13-17-7-11-18(12-8-17)16(4)21-22-20(23-24-21)19-9-5-15(3)6-10-19/h5-12,14,16H,13H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7666 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -7.68193	SlogP: 5.39529	Reactive groups: 0

Topological Properties
Globularity: 0.0573058	Sterimol/B1: 2.50096	Sterimol/B2: 3.13377	Sterimol/B3: 4.24443
Sterimol/B4: 6.77521	Sterimol/L: 20.0811

Surface and Volume Properties
Accessible surface: 629.957	Positive charged surface: 382.524	Negative charged surface: 247.433	Volume: 339.5
Hydrophobic surface: 525.717	Hydrophilic surface: 104.24

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.