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MMsINC code: MMs01148741

Type: Ionized
Formula: C₂₃H₃₃N₆O+

SMILES:

O=C(NC(C)(C)C)N1Cc2c(nc(nc2N2CC[NH+](CC2)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H32N6O/c1-23(2,3)26-22(30)29-11-10-19-18(16-29)21(28-14-12-27(4)13-15-28)25-20(24-19)17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8272 kcal/mol

Physical Properties
Molecular Weight: 409.558 g/mol	logS: -4.43419	SlogP: 1.61087	Reactive groups: 0

Topological Properties
Globularity: 0.0779083	Sterimol/B1: 3.4468	Sterimol/B2: 3.5963	Sterimol/B3: 4.50579
Sterimol/B4: 9.05583	Sterimol/L: 18.5162

Surface and Volume Properties
Accessible surface: 703.811	Positive charged surface: 533.734	Negative charged surface: 164.611	Volume: 422.25
Hydrophobic surface: 557.795	Hydrophilic surface: 146.016

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:

MMs01148740
COMGENEX-ZINC04574273