MMsINC Database Search


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MMsINC code: MMs01508444

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC1CCCCC1

InChI:

InChI=1/C17H21N3O2/c21-16(18-10-13-6-2-1-3-7-13)11-20-12-19-15-9-5-4-8-14(15)17(20)22/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.279 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.32868	SlogP: 2.4987	Reactive groups: 0

Topological Properties
Globularity: 0.0419333	Sterimol/B1: 2.51282	Sterimol/B2: 3.42808	Sterimol/B3: 3.44078
Sterimol/B4: 5.36212	Sterimol/L: 18.463

Surface and Volume Properties
Accessible surface: 561.731	Positive charged surface: 392.03	Negative charged surface: 169.701	Volume: 295.5
Hydrophobic surface: 454.804	Hydrophilic surface: 106.927

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.