MMsINC Database Search


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MMsINC code: MMs00707297

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C(N)C1CCN(CC1)C(=O)CN1CCCc2c1cccc2

InChI:

InChI=1/C17H23N3O2/c18-17(22)14-7-10-19(11-8-14)16(21)12-20-9-3-5-13-4-1-2-6-15(13)20/h1-2,4,6,14H,3,5,7-12H2,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.431 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -2.35193	SlogP: 1.16307	Reactive groups: 0

Topological Properties
Globularity: 0.0825879	Sterimol/B1: 2.92553	Sterimol/B2: 3.41853	Sterimol/B3: 4.11276
Sterimol/B4: 6.92458	Sterimol/L: 15.5326

Surface and Volume Properties
Accessible surface: 541.379	Positive charged surface: 388.539	Negative charged surface: 152.84	Volume: 299
Hydrophobic surface: 408.939	Hydrophilic surface: 132.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.