MMsINC Database Search


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MMsINC code: MMs01149681

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C(NCCc1ccccc1)c1cc(NC(=O)CCC)ccc1N(C)C

InChI:

InChI=1/C21H27N3O2/c1-4-8-20(25)23-17-11-12-19(24(2)3)18(15-17)21(26)22-14-13-16-9-6-5-7-10-16/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.98 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -4.21423	SlogP: 3.46367	Reactive groups: 0

Topological Properties
Globularity: 0.0665339	Sterimol/B1: 2.32826	Sterimol/B2: 3.61274	Sterimol/B3: 3.84147
Sterimol/B4: 12.7233	Sterimol/L: 16.7515

Surface and Volume Properties
Accessible surface: 687.786	Positive charged surface: 493.597	Negative charged surface: 194.189	Volume: 366.375
Hydrophobic surface: 592.457	Hydrophilic surface: 95.329

Pharmacophoric Properties
Hydrogen bond donors: 2	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.