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MMsINC code: MMs01928744

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O(C)c1cc2c3N=CN(CCN4CCNCC4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C17H21N5O2/c1-24-12-2-3-14-13(10-12)15-16(20-14)17(23)22(11-19-15)9-8-21-6-4-18-5-7-21/h2-3,10-11,18,20H,4-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6981 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -2.28861	SlogP: 1.1973	Reactive groups: 0

Topological Properties
Globularity: 0.030948	Sterimol/B1: 2.87522	Sterimol/B2: 2.88865	Sterimol/B3: 3.90617
Sterimol/B4: 4.99633	Sterimol/L: 19.6211

Surface and Volume Properties
Accessible surface: 585.05	Positive charged surface: 456.449	Negative charged surface: 122.66	Volume: 313
Hydrophobic surface: 443.969	Hydrophilic surface: 141.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01928745
IBS-ZINC05196172