MMsINC Database Search


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MMsINC code: MMs01713237

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1cc(ccc1)CC(=O)N1CCN(CC1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.894 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -2.91206	SlogP: 1.37647	Reactive groups: 0

Topological Properties
Globularity: 0.0608639	Sterimol/B1: 2.5362	Sterimol/B2: 3.32622	Sterimol/B3: 4.20779
Sterimol/B4: 6.57813	Sterimol/L: 17.9127

Surface and Volume Properties
Accessible surface: 576.021	Positive charged surface: 453.924	Negative charged surface: 122.097	Volume: 305.625
Hydrophobic surface: 508.632	Hydrophilic surface: 67.389

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.