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MMsINC code: MMs00829556

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C20H24N2O/c1-15-16(2)22(20-11-7-6-10-19(15)20)14-18(23)13-21-12-17-8-4-3-5-9-17/h3-11,18,21,23H,12-14H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3996 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.35056	SlogP: 2.91544	Reactive groups: 0

Topological Properties
Globularity: 0.0739021	Sterimol/B1: 2.38793	Sterimol/B2: 3.61042	Sterimol/B3: 5.11891
Sterimol/B4: 6.88724	Sterimol/L: 16.6618

Surface and Volume Properties
Accessible surface: 605.56	Positive charged surface: 388.43	Negative charged surface: 211.578	Volume: 332.75
Hydrophobic surface: 552.817	Hydrophilic surface: 52.743

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

search links for this molecule:

Parent related molecule:

MMs00829555
CHEMDIV-ZINC00038091