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MMsINC code: MMs02147587

Type: Ionized
Formula: C₂₂H₂₄N₅O₂+

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC[NH+](Cc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C22H23N5O2/c1-25-20-19(21(28)24-22(25)29)27(16-23-20)13-12-26(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,24,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.06524 kcal/mol

Physical Properties
Molecular Weight: 390.467 g/mol	logS: -4.20362	SlogP: 2.2672	Reactive groups: 0

Topological Properties
Globularity: 0.0585853	Sterimol/B1: 3.0187	Sterimol/B2: 3.65586	Sterimol/B3: 6.29651
Sterimol/B4: 6.72881	Sterimol/L: 16.358

Surface and Volume Properties
Accessible surface: 638.566	Positive charged surface: 434.714	Negative charged surface: 203.853	Volume: 382.625
Hydrophobic surface: 507.23	Hydrophilic surface: 131.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02147586
MAYBRIDGE-ZINC00640971