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MMsINC code: MMs03468146

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

Oc1ccc(cc1)CCNC1CCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C21H24N2O/c1-14-5-10-19-18(13-14)17-3-2-4-20(21(17)23-19)22-12-11-15-6-8-16(24)9-7-15/h5-10,13,20,22-24H,2-4,11-12H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8787 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.09695	SlogP: 4.48706	Reactive groups: 0

Topological Properties
Globularity: 0.0264856	Sterimol/B1: 3.27077	Sterimol/B2: 3.43398	Sterimol/B3: 4.14958
Sterimol/B4: 6.21207	Sterimol/L: 19.7758

Surface and Volume Properties
Accessible surface: 618.693	Positive charged surface: 405.451	Negative charged surface: 207.614	Volume: 332.625
Hydrophobic surface: 535.89	Hydrophilic surface: 82.803

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03468147
PUBCHEM-ZINC05969629