MMsINC Database Search


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MMsINC code: MMs02523380

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O1CCCC1C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H21N3O2/c21-17(15-6-3-11-22-15)20-9-7-12(8-10-20)16-18-13-4-1-2-5-14(13)19-16/h1-2,4-5,12,15H,3,6-11H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1239 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -2.85997	SlogP: 2.4479	Reactive groups: 0

Topological Properties
Globularity: 0.0515635	Sterimol/B1: 2.56507	Sterimol/B2: 3.017	Sterimol/B3: 3.84073
Sterimol/B4: 6.64346	Sterimol/L: 17.1626

Surface and Volume Properties
Accessible surface: 545.551	Positive charged surface: 379.783	Negative charged surface: 165.768	Volume: 289.75
Hydrophobic surface: 457.589	Hydrophilic surface: 87.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.