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MMsINC code: MMs02844621

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(NC(CN1CCN(CC1)c1ncccc1)C)c1ccc(N)cc1

InChI:

InChI=1/C19H25N5O/c1-15(22-19(25)16-5-7-17(20)8-6-16)14-23-10-12-24(13-11-23)18-4-2-3-9-21-18/h2-9,15H,10-14,20H2,1H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.389 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -2.4007	SlogP: 1.6043	Reactive groups: 0

Topological Properties
Globularity: 0.121419	Sterimol/B1: 2.40916	Sterimol/B2: 3.66531	Sterimol/B3: 3.94114
Sterimol/B4: 9.83132	Sterimol/L: 15.3994

Surface and Volume Properties
Accessible surface: 624.79	Positive charged surface: 450.355	Negative charged surface: 174.435	Volume: 342.125
Hydrophobic surface: 492.445	Hydrophilic surface: 132.345

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02844622
PUBCHEM-ZINC02002901