MMsINC Database Search


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MMsINC code: MMs01036641

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(Nc1cc(ccc1)CC)CCc1c(c2c(nc1C)n(nc2C)C)C

InChI:

InChI=1/C21H26N4O/c1-6-16-8-7-9-17(12-16)23-19(26)11-10-18-13(2)20-15(4)24-25(5)21(20)22-14(18)3/h7-9,12H,6,10-11H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.132 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -5.54375	SlogP: 4.3864	Reactive groups: 0

Topological Properties
Globularity: 0.0545578	Sterimol/B1: 2.22679	Sterimol/B2: 4.89225	Sterimol/B3: 4.9681
Sterimol/B4: 5.62165	Sterimol/L: 19.4077

Surface and Volume Properties
Accessible surface: 652.168	Positive charged surface: 445.998	Negative charged surface: 200.4	Volume: 361.125
Hydrophobic surface: 563.562	Hydrophilic surface: 88.606

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.