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MMsINC code: MMs03064919

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O(C)c1cc(CC)c(cc1)C1NCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C21H24N2O/c1-4-14-12-15(24-3)6-7-16(14)20-21-17(9-10-22-20)18-11-13(2)5-8-19(18)23-21/h5-8,11-12,20,22-23H,4,9-10H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8019 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -5.03341	SlogP: 4.37786	Reactive groups: 0

Topological Properties
Globularity: 0.106932	Sterimol/B1: 1.97346	Sterimol/B2: 3.08123	Sterimol/B3: 5.87424
Sterimol/B4: 8.21608	Sterimol/L: 15.0761

Surface and Volume Properties
Accessible surface: 587.019	Positive charged surface: 410.16	Negative charged surface: 171.41	Volume: 330.5
Hydrophobic surface: 524.216	Hydrophilic surface: 62.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03064920
PUBCHEM-ZINC03737837