MMsINC Database Search


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MMsINC code: MMs01231356

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.851 kcal/mol

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

Topological Properties
Globularity: 0.0595218	Sterimol/B1: 3.3747	Sterimol/B2: 3.77075	Sterimol/B3: 3.79432
Sterimol/B4: 7.09363	Sterimol/L: 17.6548

Surface and Volume Properties
Accessible surface: 578.181	Positive charged surface: 437.137	Negative charged surface: 141.045	Volume: 304.75
Hydrophobic surface: 482.165	Hydrophilic surface: 96.016

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.