MMsINC Database Search


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MMsINC code: MMs01764987

Type: Neutral
Formula: C₂₁H₂₃N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)N(CCO)CCO)C

InChI:

InChI=1/C21H23N5O4/c1-24-18-17(19(29)23-21(24)30)26(20(22-18)25(9-11-27)10-12-28)13-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,27-28H,9-13H2,1H3,(H,23,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.717 kcal/mol

Physical Properties
Molecular Weight: 409.446 g/mol	logS: -4.56417	SlogP: 1.4416	Reactive groups: 0

Topological Properties
Globularity: 0.20506	Sterimol/B1: 2.50642	Sterimol/B2: 5.59876	Sterimol/B3: 6.06068
Sterimol/B4: 6.72404	Sterimol/L: 14.2351

Surface and Volume Properties
Accessible surface: 596.01	Positive charged surface: 424.377	Negative charged surface: 162.77	Volume: 372.125
Hydrophobic surface: 406.075	Hydrophilic surface: 189.935

Pharmacophoric Properties
Hydrogen bond donors: 3	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.