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ENAMINE-ZINC04058062

MMsINC code: MMs01530971

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O=C(N(C)c1ccccc1)CN1C2C(c3cc(ccc13)C)C[NH+](CC2)C

InChI:

InChI=1/C22H27N3O/c1-16-9-10-20-18(13-16)19-14-23(2)12-11-21(19)25(20)15-22(26)24(3)17-7-5-4-6-8-17/h4-10,13,19,21H,11-12,14-15H2,1-3H3/p+1/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.939 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -3.95919	SlogP: 1.84862	Reactive groups: 0

Topological Properties
Globularity: 0.270081	Sterimol/B1: 2.05442	Sterimol/B2: 4.35837	Sterimol/B3: 4.90904
Sterimol/B4: 10.1522	Sterimol/L: 14.3631

Surface and Volume Properties
Accessible surface: 620.956	Positive charged surface: 459.204	Negative charged surface: 161.751	Volume: 370.125
Hydrophobic surface: 562.333	Hydrophilic surface: 58.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01530970
ENAMINE-ZINC04058062