MMsINC Database Search


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MMsINC code: MMs00265183

Type: Ionized
Formula: C₁₉H₂₄N₅O+

SMILES:

O1CC[NH+](CC1)CCn1c2c(nc1NCc1ccncc1)cccc2

InChI:

InChI=1/C19H23N5O/c1-2-4-18-17(3-1)22-19(21-15-16-5-7-20-8-6-16)24(18)10-9-23-11-13-25-14-12-23/h1-8H,9-15H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7133 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -2.77153	SlogP: 1.4913	Reactive groups: 0

Topological Properties
Globularity: 0.114709	Sterimol/B1: 2.5284	Sterimol/B2: 3.04308	Sterimol/B3: 3.90612
Sterimol/B4: 11.5649	Sterimol/L: 13.7227

Surface and Volume Properties
Accessible surface: 627.776	Positive charged surface: 478.915	Negative charged surface: 148.861	Volume: 343.375
Hydrophobic surface: 533.979	Hydrophilic surface: 93.797

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:

MMs00265182
ASINEX-ZINC02204068