MMsINC Database Search


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MMsINC code: MMs00304735

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc1c(c2)cccc1)CCCC

InChI:

InChI=1/C22H21N3O/c1-2-3-8-21(26)23-18-11-9-15(10-12-18)22-24-19-13-16-6-4-5-7-17(16)14-20(19)25-22/h4-7,9-14H,2-3,8H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0667 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -7.80978	SlogP: 5.5118	Reactive groups: 0

Topological Properties
Globularity: 0.00833752	Sterimol/B1: 2.54744	Sterimol/B2: 2.84568	Sterimol/B3: 3.4402
Sterimol/B4: 6.22176	Sterimol/L: 22.8531

Surface and Volume Properties
Accessible surface: 656.68	Positive charged surface: 401.169	Negative charged surface: 244.168	Volume: 345.375
Hydrophobic surface: 554.727	Hydrophilic surface: 101.953

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.