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MMsINC code: MMs03743728

Type: Neutral
Formula: C₂₀H₂₅N₅O₂+2

SMILES:

O1CC[NH+](CC1)CCNC(=O)C[n+]1c2c([nH]c1-c1ncccc1)cccc2

InChI:

InChI=1/C20H23N5O2/c26-19(22-9-10-24-11-13-27-14-12-24)15-25-18-7-2-1-5-16(18)23-20(25)17-6-3-4-8-21-17/h1-8H,9-15H2,(H,22,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.415 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -3.40807	SlogP: -0.1849	Reactive groups: 0

Topological Properties
Globularity: 0.0782885	Sterimol/B1: 2.88667	Sterimol/B2: 2.93745	Sterimol/B3: 4.91983
Sterimol/B4: 10.7647	Sterimol/L: 15.9514

Surface and Volume Properties
Accessible surface: 644.284	Positive charged surface: 483.554	Negative charged surface: 160.73	Volume: 363
Hydrophobic surface: 527.606	Hydrophilic surface: 116.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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: no related molecules available.