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MMsINC code: MMs01656285

Type: Tautomer
Formula: C₂₀H₂₃N₅O₃

SMILES:

O=C1N(CC(=O)NC)C(=O)N(c2ncn(c12)C1CCCC1)Cc1ccccc1

InChI:

InChI=1/C20H23N5O3/c1-21-16(26)12-24-19(27)17-18(22-13-25(17)15-9-5-6-10-15)23(20(24)28)11-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.69 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -3.58472	SlogP: 2.6885	Reactive groups: 0

Topological Properties
Globularity: 0.106669	Sterimol/B1: 2.27249	Sterimol/B2: 3.48232	Sterimol/B3: 4.15029
Sterimol/B4: 12.9644	Sterimol/L: 13.9445

Surface and Volume Properties
Accessible surface: 638.876	Positive charged surface: 456.232	Negative charged surface: 182.644	Volume: 361.5
Hydrophobic surface: 512.89	Hydrophilic surface: 125.986

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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Parent related molecule:

MMs01656284
ENAMINE-ZINC06105439