MMsINC Database Search


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MMsINC code: MMs01995375

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)N(CC)CC)C

InChI:

InChI=1/C18H21N5O3/c1-4-22(5-2)17-19-15-14(16(25)20-18(26)21(15)3)23(17)11-13(24)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3,(H,20,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4903 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -4.07714	SlogP: 2.1782	Reactive groups: 0

Topological Properties
Globularity: 0.0946029	Sterimol/B1: 2.67325	Sterimol/B2: 2.73978	Sterimol/B3: 4.77539
Sterimol/B4: 8.90871	Sterimol/L: 15.586

Surface and Volume Properties
Accessible surface: 581.096	Positive charged surface: 381.678	Negative charged surface: 199.418	Volume: 331.625
Hydrophobic surface: 393.555	Hydrophilic surface: 187.541

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: no related molecules available.