MMsINC Database Search


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MMsINC code: MMs01933745

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

o1c2c(c(C)c1C(=O)N1CCN(CC1)c1ncccn1)C(=O)CCC2

InChI:

InChI=1/C18H20N4O3/c1-12-15-13(23)4-2-5-14(15)25-16(12)17(24)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h3,6-7H,2,4-5,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.167 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.43764	SlogP: 1.85939	Reactive groups: 0

Topological Properties
Globularity: 0.0522666	Sterimol/B1: 2.15672	Sterimol/B2: 2.28424	Sterimol/B3: 4.56912
Sterimol/B4: 7.15401	Sterimol/L: 17.294

Surface and Volume Properties
Accessible surface: 586.19	Positive charged surface: 453.754	Negative charged surface: 132.437	Volume: 317.625
Hydrophobic surface: 488.118	Hydrophilic surface: 98.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.