MMsINC Database Search


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MMsINC code: MMs00414852

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O=C(NNC(=O)c1ccc(cc1)C)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C19H23N5O2/c1-13-3-5-15(6-4-13)17(25)22-23-18(26)16-8-11-24(12-9-16)19-20-10-7-14(2)21-19/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3114 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -4.13802	SlogP: 1.77104	Reactive groups: 0

Topological Properties
Globularity: 0.0213314	Sterimol/B1: 2.83283	Sterimol/B2: 3.80665	Sterimol/B3: 4.47062
Sterimol/B4: 4.47711	Sterimol/L: 21.5759

Surface and Volume Properties
Accessible surface: 650.264	Positive charged surface: 437.663	Negative charged surface: 212.601	Volume: 343.25
Hydrophobic surface: 529.103	Hydrophilic surface: 121.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.