MMsINC Database Search


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MMsINC code: MMs01123141

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-2-15-10-12-17(13-11-15)21(25)24-14-6-9-18(24)20-22-19(23-26-20)16-7-4-3-5-8-16/h3-5,7-8,10-13,18H,2,6,9,14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.479 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -6.53329	SlogP: 4.37177	Reactive groups: 0

Topological Properties
Globularity: 0.05586	Sterimol/B1: 3.31519	Sterimol/B2: 3.38504	Sterimol/B3: 3.94306
Sterimol/B4: 6.77624	Sterimol/L: 19.7308

Surface and Volume Properties
Accessible surface: 631.043	Positive charged surface: 380.561	Negative charged surface: 250.483	Volume: 340.875
Hydrophobic surface: 539.658	Hydrophilic surface: 91.385

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.