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MMsINC code: MMs00842746

Type: Ionized
Formula: C₁₉H₂₇N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C19H26N4O2/c24-19(20-7-8-22-9-11-25-12-10-22)15-5-6-18-17(13-15)21-14-23(18)16-3-1-2-4-16/h5-6,13-14,16H,1-4,7-12H2,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1402 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -2.96562	SlogP: 0.8918	Reactive groups: 0

Topological Properties
Globularity: 0.0302665	Sterimol/B1: 3.00412	Sterimol/B2: 3.26495	Sterimol/B3: 3.86041
Sterimol/B4: 4.98303	Sterimol/L: 20.1418

Surface and Volume Properties
Accessible surface: 631.414	Positive charged surface: 492.195	Negative charged surface: 139.219	Volume: 346.5
Hydrophobic surface: 520.948	Hydrophilic surface: 110.466

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:

MMs00842745
CHEMDIV-ZINC00218979