MMsINC Database Search


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MMsINC code: MMs00179624

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1)C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C)C

InChI:

InChI=1/C21H22N4O/c1-12-9-13(2)20-18(10-12)19-11-14(3)24-25(19)21(23-20)16-5-7-17(8-6-16)22-15(4)26/h5-11,21,23H,1-4H3,(H,22,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.685 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.86127	SlogP: 4.50166	Reactive groups: 0

Topological Properties
Globularity: 0.214162	Sterimol/B1: 2.23234	Sterimol/B2: 2.88633	Sterimol/B3: 6.68573
Sterimol/B4: 9.82156	Sterimol/L: 14.9827

Surface and Volume Properties
Accessible surface: 619.233	Positive charged surface: 393.141	Negative charged surface: 226.092	Volume: 342.375
Hydrophobic surface: 525.202	Hydrophilic surface: 94.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.