MMsINC Database Search


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MMsINC code: MMs03550552

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.734 kcal/mol

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

Topological Properties
Globularity: 0.0580487	Sterimol/B1: 2.45313	Sterimol/B2: 3.35043	Sterimol/B3: 4.13645
Sterimol/B4: 5.7753	Sterimol/L: 19.1027

Surface and Volume Properties
Accessible surface: 578.496	Positive charged surface: 458.313	Negative charged surface: 120.184	Volume: 302.875
Hydrophobic surface: 508.986	Hydrophilic surface: 69.51

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.