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CHEMSTAR-ZINC04030268

MMsINC code: MMs01088838

Type: Ionized
Formula: C₂₁H₂₃N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c3CCCC4[NH2+]CCn(c34)c2cc1

InChI:

InChI=1/C21H22N2O/c1-2-5-15(6-3-1)14-24-16-9-10-20-18(13-16)17-7-4-8-19-21(17)23(20)12-11-22-19/h1-3,5-6,9-10,13,19,22H,4,7-8,11-12,14H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.516 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -3.99235	SlogP: 3.80297	Reactive groups: 0

Topological Properties
Globularity: 0.0406751	Sterimol/B1: 3.62277	Sterimol/B2: 3.68599	Sterimol/B3: 4.40341
Sterimol/B4: 5.66063	Sterimol/L: 17.6579

Surface and Volume Properties
Accessible surface: 591.774	Positive charged surface: 420.322	Negative charged surface: 165.806	Volume: 328.5
Hydrophobic surface: 537.59	Hydrophilic surface: 54.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01088837
CHEMSTAR-ZINC04030268