MMsINC Database Search


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MMsINC code: MMs02004439

Type: Neutral
Formula: C₂₀H₂₈N₄O₃

SMILES:

O=C(C(=O)NCCN(C)C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C20H28N4O3/c1-5-23(6-2)18(25)14-24-13-16(15-9-7-8-10-17(15)24)19(26)20(27)21-11-12-22(3)4/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1818 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -2.66516	SlogP: 1.6366	Reactive groups: 0

Topological Properties
Globularity: 0.0497573	Sterimol/B1: 2.40894	Sterimol/B2: 4.31772	Sterimol/B3: 5.84149
Sterimol/B4: 8.68429	Sterimol/L: 18.9932

Surface and Volume Properties
Accessible surface: 680.235	Positive charged surface: 490.288	Negative charged surface: 185.006	Volume: 376.375
Hydrophobic surface: 528.963	Hydrophilic surface: 151.272

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

MMs02004440
IFLAB-ZINC03007573