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MMsINC code: MMs03451646

Type: Ionized
Formula: C₁₉H₂₀N₅O+

SMILES:

O=C1Nc2c(nccc2CC=2C[NH2+]CC=2)N(c2ncccc12)C1CC1

InChI:

InChI=1/C19H19N5O/c25-19-15-2-1-7-21-17(15)24(14-3-4-14)18-16(23-19)13(6-9-22-18)10-12-5-8-20-11-12/h1-2,5-7,9,14,20H,3-4,8,10-11H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2075 kcal/mol

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -2.56109	SlogP: 1.38867	Reactive groups: 0

Topological Properties
Globularity: 0.122513	Sterimol/B1: 2.54614	Sterimol/B2: 2.88587	Sterimol/B3: 4.59484
Sterimol/B4: 9.40397	Sterimol/L: 14.0556

Surface and Volume Properties
Accessible surface: 568.015	Positive charged surface: 436.171	Negative charged surface: 131.844	Volume: 325.5
Hydrophobic surface: 403.885	Hydrophilic surface: 164.13

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:

MMs03451645
PUBCHEM-ZINC05933753