MMsINC Database Search


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MMsINC code: MMs01144714

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

o1nc(nc1C1N(CCC1)C(=O)c1ccccc1C)-c1ccc(OC)cc1

InChI:

InChI=1/C21H21N3O3/c1-14-6-3-4-7-17(14)21(25)24-13-5-8-18(24)20-22-19(23-27-20)15-9-11-16(26-2)12-10-15/h3-4,6-7,9-12,18H,5,8,13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.647 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -6.06845	SlogP: 4.12642	Reactive groups: 0

Topological Properties
Globularity: 0.0866515	Sterimol/B1: 2.34796	Sterimol/B2: 2.54581	Sterimol/B3: 5.99099
Sterimol/B4: 8.10057	Sterimol/L: 19.198

Surface and Volume Properties
Accessible surface: 637.291	Positive charged surface: 407.149	Negative charged surface: 230.143	Volume: 349.125
Hydrophobic surface: 568.51	Hydrophilic surface: 68.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.