MMsINC Database Search


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MMsINC code: MMs00887907

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(CC)c1ccccc1C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H20N4O2/c1-2-23-15-7-4-3-6-14(15)16(22)20-10-12-21(13-11-20)17-18-8-5-9-19-17/h3-9H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.083 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.1778	SlogP: 1.8377	Reactive groups: 0

Topological Properties
Globularity: 0.1499	Sterimol/B1: 2.10525	Sterimol/B2: 4.54229	Sterimol/B3: 4.5994
Sterimol/B4: 8.87789	Sterimol/L: 14.8407

Surface and Volume Properties
Accessible surface: 572.76	Positive charged surface: 434.985	Negative charged surface: 137.775	Volume: 304.125
Hydrophobic surface: 485.564	Hydrophilic surface: 87.196

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.