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MMsINC code: MMs02655442

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCC(C)C)CC(c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O/c1-15(2)13-23-21(24)12-18(16-8-4-3-5-9-16)19-14-22-20-11-7-6-10-17(19)20/h3-11,14-15,18,22H,12-13H2,1-2H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9517 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.13751	SlogP: 4.4621	Reactive groups: 0

Topological Properties
Globularity: 0.1184	Sterimol/B1: 2.09687	Sterimol/B2: 3.70838	Sterimol/B3: 4.53135
Sterimol/B4: 9.36504	Sterimol/L: 16.8177

Surface and Volume Properties
Accessible surface: 618.81	Positive charged surface: 386.27	Negative charged surface: 227.421	Volume: 336.875
Hydrophobic surface: 509.373	Hydrophilic surface: 109.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.