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MMsINC code: MMs02958143

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)N1CC[NH2+]CC1)c1ccc(cc1)C

InChI:

InChI=1/C20H22N4O2/c1-15-4-6-17(7-5-15)19(25)23-18(13-16-3-2-8-22-14-16)20(26)24-11-9-21-10-12-24/h2-8,13-14,21H,9-12H2,1H3,(H,23,25)/p+1/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6652 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -3.04403	SlogP: 0.56652	Reactive groups: 0

Topological Properties
Globularity: 0.103408	Sterimol/B1: 3.77523	Sterimol/B2: 3.91179	Sterimol/B3: 4.24137
Sterimol/B4: 6.91652	Sterimol/L: 17.4324

Surface and Volume Properties
Accessible surface: 618.192	Positive charged surface: 448.476	Negative charged surface: 169.716	Volume: 352.125
Hydrophobic surface: 506.526	Hydrophilic surface: 111.666

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:

MMs02958142
PUBCHEM-ZINC02911638