MMsINC Database Search


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MMsINC code: MMs01155560

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)CCCCCC)Cc1ccc(cc1)C

InChI:

InChI=1/C22H29N3O2/c1-3-4-5-6-7-21(26)25-13-12-19-18(15-25)22(27)24-20(23-19)14-17-10-8-16(2)9-11-17/h8-11H,3-7,12-15H2,1-2H3,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9909 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -5.64563	SlogP: 3.52259	Reactive groups: 0

Topological Properties
Globularity: 0.0589491	Sterimol/B1: 2.95134	Sterimol/B2: 4.17652	Sterimol/B3: 5.86663
Sterimol/B4: 6.28776	Sterimol/L: 21.4382

Surface and Volume Properties
Accessible surface: 696.768	Positive charged surface: 514.915	Negative charged surface: 181.853	Volume: 377.25
Hydrophobic surface: 569.053	Hydrophilic surface: 127.715

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.