MMsINC Database Search


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MMsINC code: MMs02957701

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(CCC)c1ccc(cc1)CNC(=O)C(n1nc(c2c1cccc2)C)C

InChI:

InChI=1/C21H25N3O2/c1-4-13-26-18-11-9-17(10-12-18)14-22-21(25)16(3)24-20-8-6-5-7-19(20)15(2)23-24/h5-12,16H,4,13-14H2,1-3H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2428 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.72204	SlogP: 4.37282	Reactive groups: 0

Topological Properties
Globularity: 0.0340132	Sterimol/B1: 3.59535	Sterimol/B2: 4.07652	Sterimol/B3: 4.36832
Sterimol/B4: 6.10163	Sterimol/L: 20.9001

Surface and Volume Properties
Accessible surface: 683.526	Positive charged surface: 440.522	Negative charged surface: 237.827	Volume: 358.75
Hydrophobic surface: 587.123	Hydrophilic surface: 96.403

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.