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MMsINC code: MMs01722647

Type: Ionized
Formula: C₂₀H₃₃N₂O+

SMILES:

O=C(N(Cc1ccccc1)C(C)C)C[NH2+]C1CCCC(C)C1C

InChI:

InChI=1/C20H32N2O/c1-15(2)22(14-18-10-6-5-7-11-18)20(23)13-21-19-12-8-9-16(3)17(19)4/h5-7,10-11,15-17,19,21H,8-9,12-14H2,1-4H3/p+1/t16-,17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0462 kcal/mol

Physical Properties
Molecular Weight: 317.497 g/mol	logS: -4.01012	SlogP: 3.0781	Reactive groups: 0

Topological Properties
Globularity: 0.101477	Sterimol/B1: 3.09695	Sterimol/B2: 5.14687	Sterimol/B3: 5.3327
Sterimol/B4: 5.63396	Sterimol/L: 17.1963

Surface and Volume Properties
Accessible surface: 611.699	Positive charged surface: 439.397	Negative charged surface: 172.302	Volume: 357.875
Hydrophobic surface: 508.048	Hydrophilic surface: 103.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs01722646
ENAMINE-ZINC07141010