MMsINC Database Search


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MMsINC code: MMs02011372

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O=C(C(=O)NCCCN(CC)c1ccccc1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C23H27N3O2/c1-4-26(18-11-6-5-7-12-18)16-10-15-24-23(28)22(27)21-17(2)25(3)20-14-9-8-13-19(20)21/h5-9,11-14H,4,10,15-16H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.079 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -4.61039	SlogP: 4.06142	Reactive groups: 0

Topological Properties
Globularity: 0.0264232	Sterimol/B1: 2.36697	Sterimol/B2: 2.80177	Sterimol/B3: 4.77632
Sterimol/B4: 7.89676	Sterimol/L: 19.4361

Surface and Volume Properties
Accessible surface: 699.769	Positive charged surface: 438.891	Negative charged surface: 256.238	Volume: 389.75
Hydrophobic surface: 589.703	Hydrophilic surface: 110.066

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.