MMsINC Database Search


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MMsINC code: MMs01061942

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)NCc1n(ccc1)Cc1ccccc1

InChI:

InChI=1/C21H23N3O/c1-2-17-10-12-19(13-11-17)23-21(25)22-15-20-9-6-14-24(20)16-18-7-4-3-5-8-18/h3-14H,2,15-16H2,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0975 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.44328	SlogP: 4.95327	Reactive groups: 0

Topological Properties
Globularity: 0.0631272	Sterimol/B1: 3.58177	Sterimol/B2: 4.0183	Sterimol/B3: 4.14944
Sterimol/B4: 6.76322	Sterimol/L: 17.6068

Surface and Volume Properties
Accessible surface: 604.762	Positive charged surface: 369.28	Negative charged surface: 235.482	Volume: 344.25
Hydrophobic surface: 504.388	Hydrophilic surface: 100.374

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