MMsINC Database Search


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MMsINC code: MMs03151384

Type: Neutral
Formula: C₂₁H₂₉N₃O

SMILES:

O=C(NC1CCCC(C)C1C)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C21H29N3O/c1-5-16-17(6-2)23-20-12-15(10-11-19(20)22-16)21(25)24-18-9-7-8-13(3)14(18)4/h10-14,18H,5-9H2,1-4H3,(H,24,25)/t13-,14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7397 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -4.04866	SlogP: 4.30904	Reactive groups: 0

Topological Properties
Globularity: 0.042646	Sterimol/B1: 2.63972	Sterimol/B2: 2.67194	Sterimol/B3: 5.21761
Sterimol/B4: 5.70852	Sterimol/L: 18.7584

Surface and Volume Properties
Accessible surface: 624.969	Positive charged surface: 423.889	Negative charged surface: 201.08	Volume: 354
Hydrophobic surface: 483.219	Hydrophilic surface: 141.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.