MMsINC Database Search


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MMsINC code: MMs01733355

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H20N4O2/c1-23-15-7-3-2-6-14(15)19-17(22)21-12-10-20(11-13-21)16-8-4-5-9-18-16/h2-9H,10-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.079 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -2.29629	SlogP: 2.4443	Reactive groups: 0

Topological Properties
Globularity: 0.0515087	Sterimol/B1: 2.41639	Sterimol/B2: 3.52695	Sterimol/B3: 4.18207
Sterimol/B4: 7.50945	Sterimol/L: 17.2772

Surface and Volume Properties
Accessible surface: 571.42	Positive charged surface: 430.347	Negative charged surface: 141.073	Volume: 303.25
Hydrophobic surface: 513.249	Hydrophilic surface: 58.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.