MMsINC Database Search


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MMsINC code: MMs02656287

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O=C(NCCC(=O)Nc1cc(C)c(cc1)C)c1ncc(nc1)C

InChI:

InChI=1/C17H20N4O2/c1-11-4-5-14(8-12(11)2)21-16(22)6-7-18-17(23)15-10-19-13(3)9-20-15/h4-5,8-10H,6-7H2,1-3H3,(H,18,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2525 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -2.30723	SlogP: 2.16046	Reactive groups: 0

Topological Properties
Globularity: 0.0116333	Sterimol/B1: 2.55672	Sterimol/B2: 2.85602	Sterimol/B3: 2.9123
Sterimol/B4: 4.96279	Sterimol/L: 20.6789

Surface and Volume Properties
Accessible surface: 609.657	Positive charged surface: 422.822	Negative charged surface: 186.835	Volume: 307
Hydrophobic surface: 488.693	Hydrophilic surface: 120.964

Pharmacophoric Properties
Hydrogen bond donors: 2	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.