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MMsINC code: MMs00904298

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2ncn(c2cc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H24N4O2/c1-16-3-2-4-18(13-16)25-15-23-19-14-17(5-6-20(19)25)21(26)22-7-8-24-9-11-27-12-10-24/h2-6,13-15H,7-12H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.41 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.30748	SlogP: 0.97882	Reactive groups: 0

Topological Properties
Globularity: 0.0245656	Sterimol/B1: 2.57536	Sterimol/B2: 4.34165	Sterimol/B3: 4.50887
Sterimol/B4: 4.67548	Sterimol/L: 21.5397

Surface and Volume Properties
Accessible surface: 659.678	Positive charged surface: 468.581	Negative charged surface: 191.097	Volume: 367.125
Hydrophobic surface: 552.154	Hydrophilic surface: 107.524

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

search links for this molecule:

Parent related molecule:

MMs00904297
CHEMDIV-ZINC03025472