MMsINC Database Search


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MMsINC code: MMs02819510

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

OC(C(C)C)(c1ccccc1)c1n(Cc2ccccc2)c(nc1)C

InChI:

InChI=1/C21H24N2O/c1-16(2)21(24,19-12-8-5-9-13-19)20-14-22-17(3)23(20)15-18-10-6-4-7-11-18/h4-14,16,24H,15H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.552 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.06589	SlogP: 4.70962	Reactive groups: 0

Topological Properties
Globularity: 0.214576	Sterimol/B1: 2.53081	Sterimol/B2: 3.21866	Sterimol/B3: 5.51347
Sterimol/B4: 8.20652	Sterimol/L: 14.4892

Surface and Volume Properties
Accessible surface: 543.612	Positive charged surface: 336.057	Negative charged surface: 207.555	Volume: 333.75
Hydrophobic surface: 473.784	Hydrophilic surface: 69.828

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.