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MMsINC code: MMs01928745

Type: Ionized
Formula: C₁₇H₂₂N₅O₂+

SMILES:

O(C)c1cc2c3N=CN(CCN4CC[NH2+]CC4)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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8606 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -2.26422	SlogP: 0.1711	Reactive groups: 0

Topological Properties
Globularity: 0.0317006	Sterimol/B1: 2.56796	Sterimol/B2: 2.7533	Sterimol/B3: 4.09071
Sterimol/B4: 5.32227	Sterimol/L: 19.5716

Surface and Volume Properties
Accessible surface: 597.079	Positive charged surface: 474.298	Negative charged surface: 116.84	Volume: 315.25
Hydrophobic surface: 426.617	Hydrophilic surface: 170.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01928744
IBS-ZINC05196172