MMsINC Database Search


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MMsINC code: MMs00805261

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1N(c2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1CC)CC

InChI:

InChI=1/C21H21N3O2/c1-3-23-18-12-8-6-9-14(18)16(21(23)26)13-19-22-17-11-7-5-10-15(17)20(25)24(19)4-2/h5-12,16H,3-4,13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8801 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.57067	SlogP: 3.7327	Reactive groups: 0

Topological Properties
Globularity: 0.135236	Sterimol/B1: 2.38183	Sterimol/B2: 3.6363	Sterimol/B3: 4.12753
Sterimol/B4: 8.70663	Sterimol/L: 15.6625

Surface and Volume Properties
Accessible surface: 589.582	Positive charged surface: 372.489	Negative charged surface: 217.093	Volume: 340
Hydrophobic surface: 493.452	Hydrophilic surface: 96.13

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

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.