MMsINC Database Search


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MMsINC code: MMs00441247

Type: Neutral
Formula: C₂₁H₂₆N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccc(cc1)C)N1CCN(CC1)CC=C)C

InChI:

InChI=1/C21H26N6O2/c1-4-9-25-10-12-26(13-11-25)20-22-18-17(19(28)23-21(29)24(18)3)27(20)14-16-7-5-15(2)6-8-16/h4-8H,1,9-14H2,2-3H3,(H,23,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4303 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -4.10825	SlogP: 2.11382	Reactive groups: 0

Topological Properties
Globularity: 0.118939	Sterimol/B1: 2.34104	Sterimol/B2: 2.77478	Sterimol/B3: 5.29904
Sterimol/B4: 11.9437	Sterimol/L: 16.0757

Surface and Volume Properties
Accessible surface: 655.909	Positive charged surface: 466.903	Negative charged surface: 189.006	Volume: 384.875
Hydrophobic surface: 453.934	Hydrophilic surface: 201.975

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

MMs00441248
ASINEX-ZINC05147918