MMsINC Database Search


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MMsINC code: MMs01049240

Type: Neutral
Formula: C₂₁H₂₆N₆O

SMILES:

O=C(Nc1ccccc1C)CCc1n2N=C(N3CCC(CC3)C)C=Cc2nn1

InChI:

InChI=1/C21H26N6O/c1-15-11-13-26(14-12-15)20-8-7-18-23-24-19(27(18)25-20)9-10-21(28)22-17-6-4-3-5-16(17)2/h3-8,15H,9-14H2,1-2H3,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7219 kcal/mol

Physical Properties
Molecular Weight: 378.48 g/mol	logS: -3.78574	SlogP: 3.07809	Reactive groups: 0

Topological Properties
Globularity: 0.0596106	Sterimol/B1: 2.42652	Sterimol/B2: 3.89642	Sterimol/B3: 5.57481
Sterimol/B4: 8.72059	Sterimol/L: 17.716

Surface and Volume Properties
Accessible surface: 677.777	Positive charged surface: 451.045	Negative charged surface: 226.732	Volume: 373
Hydrophobic surface: 549.381	Hydrophilic surface: 128.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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.