MMsINC Database Search


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MMsINC code: MMs00104591

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O(CC)c1ccc(cc1)-c1cn2c(-c3n(CC2)c(cc3)C)c1CC

InChI:

InChI=1/C21H24N2O/c1-4-18-19(16-7-9-17(10-8-16)24-5-2)14-22-12-13-23-15(3)6-11-20(23)21(18)22/h6-11,14H,4-5,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7311 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.36521	SlogP: 5.43949	Reactive groups: 0

Topological Properties
Globularity: 0.0410112	Sterimol/B1: 2.0859	Sterimol/B2: 2.52835	Sterimol/B3: 4.58069
Sterimol/B4: 7.07589	Sterimol/L: 19.0291

Surface and Volume Properties
Accessible surface: 605.896	Positive charged surface: 416.519	Negative charged surface: 189.377	Volume: 336.5
Hydrophobic surface: 531.923	Hydrophilic surface: 73.973

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.