MMsINC Database Search


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MMsINC code: MMs01678091

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C)-c1ccc(N(C)C)cc1)Cc1ccccc1

InChI:

InChI=1/C21H21N5O2/c1-24(2)16-11-9-15(10-12-16)18-22-19-17(25(18)3)20(27)23-21(28)26(19)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,23,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0431 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -5.17529	SlogP: 3.6487	Reactive groups: 0

Topological Properties
Globularity: 0.0433899	Sterimol/B1: 2.40922	Sterimol/B2: 2.82404	Sterimol/B3: 4.76372
Sterimol/B4: 8.70539	Sterimol/L: 17.1777

Surface and Volume Properties
Accessible surface: 619.461	Positive charged surface: 425.174	Negative charged surface: 194.288	Volume: 359.625
Hydrophobic surface: 490.313	Hydrophilic surface: 129.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.