MMsINC Database Search


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MMsINC code: MMs00321750

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

O=C1N(CC=C)C(=O)N(c2nc3n(c12)CCCN3Cc1ccccc1)C

InChI:

InChI=1/C19H21N5O2/c1-3-10-24-17(25)15-16(21(2)19(24)26)20-18-22(11-7-12-23(15)18)13-14-8-5-4-6-9-14/h3-6,8-9H,1,7,10-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.919 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -3.83222	SlogP: 3.0242	Reactive groups: 0

Topological Properties
Globularity: 0.0625255	Sterimol/B1: 2.74905	Sterimol/B2: 2.98438	Sterimol/B3: 3.56324
Sterimol/B4: 9.13482	Sterimol/L: 15.559

Surface and Volume Properties
Accessible surface: 568.642	Positive charged surface: 396.006	Negative charged surface: 172.636	Volume: 332.875
Hydrophobic surface: 423.327	Hydrophilic surface: 145.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.