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PUBCHEM-ZINC06714103

MMsINC code: MMs03847877

Type: Ionized
Formula: C₂₂H₂₇N₃O+2

SMILES:

O(CC[NH+](C)C)c1cc2c(cc1)C([NH2+]CC2)c1c2c(ncc1)cccc2

InChI:

InChI=1/C22H25N3O/c1-25(2)13-14-26-17-7-8-18-16(15-17)9-11-24-22(18)20-10-12-23-21-6-4-3-5-19(20)21/h3-8,10,12,15,22,24H,9,11,13-14H2,1-2H3/p+2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1247 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -3.56518	SlogP: 1.06247	Reactive groups: 0

Topological Properties
Globularity: 0.0773115	Sterimol/B1: 2.81507	Sterimol/B2: 3.92915	Sterimol/B3: 5.36793
Sterimol/B4: 7.40319	Sterimol/L: 18.585

Surface and Volume Properties
Accessible surface: 649.17	Positive charged surface: 512.467	Negative charged surface: 134.081	Volume: 367.375
Hydrophobic surface: 537.417	Hydrophilic surface: 111.753

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

MMs03847876
PUBCHEM-ZINC06714103