MMsINC Database Search


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MMsINC code: MMs01402126

Type: Neutral
Formula: C₁₈H₂₀N₆O₄

SMILES:

O=C1N(C)C(=O)N(C)C(N)=C1C(=O)CN(CC=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C18H20N6O4/c1-22(9-13-20-11-7-5-4-6-10(11)16(26)21-13)8-12(25)14-15(19)23(2)18(28)24(3)17(14)27/h4-7H,8-9,19H2,1-3H3,(H,20,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3114 kcal/mol

Physical Properties
Molecular Weight: 384.396 g/mol	logS: -3.08693	SlogP: -0.345	Reactive groups: 1

Topological Properties
Globularity: 0.0218341	Sterimol/B1: 2.54042	Sterimol/B2: 2.55751	Sterimol/B3: 4.16265
Sterimol/B4: 7.06748	Sterimol/L: 18.2579

Surface and Volume Properties
Accessible surface: 615.576	Positive charged surface: 451.726	Negative charged surface: 163.85	Volume: 339.75
Hydrophobic surface: 408.772	Hydrophilic surface: 206.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.