MMsINC Database Search


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MMsINC code: MMs02073313

Type: Neutral
Formula: C₂₂H₃₀N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCN(CC1)CCCC)C

InChI:

InChI=1/C22H30N6O2/c1-4-5-10-26-11-13-27(14-12-26)21-23-19-18(20(29)24-22(30)25(19)3)28(21)15-17-9-7-6-8-16(17)2/h6-9H,4-5,10-15H2,1-3H3,(H,24,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3373 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -4.65622	SlogP: 2.72792	Reactive groups: 0

Topological Properties
Globularity: 0.0769422	Sterimol/B1: 3.21718	Sterimol/B2: 4.43113	Sterimol/B3: 5.36468
Sterimol/B4: 7.75949	Sterimol/L: 17.8307

Surface and Volume Properties
Accessible surface: 671.4	Positive charged surface: 506.947	Negative charged surface: 164.453	Volume: 402.875
Hydrophobic surface: 508.696	Hydrophilic surface: 162.704

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

MMs02073314
IFLAB-ZINC05147904