MMsINC Database Search


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MMsINC code: MMs00452792

Type: Neutral
Formula: C₂₁H₂₁N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(NCc3cccnc3)cc(NCc3cccnc3)c12)C

InChI:

InChI=1/C21H21N7O2/c1-27-19-18(20(29)28(2)21(27)30)16(24-12-14-5-3-7-22-10-14)9-17(26-19)25-13-15-6-4-8-23-11-15/h3-11H,12-13H2,1-2H3,(H2,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2128 kcal/mol

Physical Properties
Molecular Weight: 403.446 g/mol	logS: -1.70274	SlogP: 3.2704	Reactive groups: 0

Topological Properties
Globularity: 0.0579162	Sterimol/B1: 2.38721	Sterimol/B2: 3.65995	Sterimol/B3: 3.83495
Sterimol/B4: 11.4803	Sterimol/L: 17.3431

Surface and Volume Properties
Accessible surface: 684.897	Positive charged surface: 527.109	Negative charged surface: 157.788	Volume: 378
Hydrophobic surface: 537.33	Hydrophilic surface: 147.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.