MMsINC Database Search


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MMsINC code: MMs02678829

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(c1NCCc1ccccc1)C(=CC=C2)C

InChI:

InChI=1/C22H21N3O/c1-16-6-5-9-20-24-21(18-10-12-19(26)13-11-18)22(25(16)20)23-15-14-17-7-3-2-4-8-17/h2-13,23,26H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.732 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.8922	SlogP: 4.79787	Reactive groups: 0

Topological Properties
Globularity: 0.124689	Sterimol/B1: 2.57937	Sterimol/B2: 3.3683	Sterimol/B3: 4.516
Sterimol/B4: 9.16132	Sterimol/L: 15.2368

Surface and Volume Properties
Accessible surface: 603.239	Positive charged surface: 351.846	Negative charged surface: 251.393	Volume: 347.5
Hydrophobic surface: 528.859	Hydrophilic surface: 74.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.