MMsINC Database Search


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MMsINC code: MMs03166409

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1)C(CC(=O)NCC(C)C)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C21H25N3O2/c1-15(2)13-23-21(25)12-18(16-7-6-8-17(11-16)26-3)19-14-22-20-9-4-5-10-24(19)20/h4-11,14-15,18H,12-13H2,1-3H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0996 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.28175	SlogP: 3.6834	Reactive groups: 0

Topological Properties
Globularity: 0.116163	Sterimol/B1: 2.76431	Sterimol/B2: 4.00992	Sterimol/B3: 4.89187
Sterimol/B4: 9.81115	Sterimol/L: 17.0561

Surface and Volume Properties
Accessible surface: 646.355	Positive charged surface: 445.906	Negative charged surface: 200.449	Volume: 356.75
Hydrophobic surface: 545.067	Hydrophilic surface: 101.288

Pharmacophoric Properties
Hydrogen bond donors: 1	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.