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CHEMBRIDGE-ZINC01050472

MMsINC code: MMs00653043

Type: Ionized
Formula: C₂₃H₃₄N₅O+

SMILES:

O=C(NC1CCCCC1)Nc1cc2nc3n(CC[NH+](C3)C3CCCCC3)c2cc1

InChI:

InChI=1/C23H33N5O/c29-23(24-17-7-3-1-4-8-17)25-18-11-12-21-20(15-18)26-22-16-27(13-14-28(21)22)19-9-5-2-6-10-19/h11-12,15,17,19H,1-10,13-14,16H2,(H2,24,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6969 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.559 g/mol	logS: -4.5119	SlogP: 3.7545	Reactive groups: 0

Topological Properties
Globularity: 0.0264839	Sterimol/B1: 2.62372	Sterimol/B2: 3.57786	Sterimol/B3: 3.87531
Sterimol/B4: 7.10654	Sterimol/L: 22.5031

Surface and Volume Properties
Accessible surface: 710.917	Positive charged surface: 557.182	Negative charged surface: 153.735	Volume: 409.375
Hydrophobic surface: 608.322	Hydrophilic surface: 102.595

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

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:

MMs00653042
CHEMBRIDGE-ZINC01050472