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MMsINC code: MMs00072151

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

Oc1c2c(nc(C)c1CN(Cc1ccccc1)C)c(C)c(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.41 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.1986	SlogP: 5.03046	Reactive groups: 0

Topological Properties
Globularity: 0.104223	Sterimol/B1: 3.06428	Sterimol/B2: 4.21438	Sterimol/B3: 5.10743
Sterimol/B4: 5.16849	Sterimol/L: 16.6922

Surface and Volume Properties
Accessible surface: 580.723	Positive charged surface: 382.022	Negative charged surface: 194.267	Volume: 333.875
Hydrophobic surface: 528.685	Hydrophilic surface: 52.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00072152
ASINEX-ZINC00084992