MMsINC Database Search


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MMsINC code: MMs02093592

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C)C1CCCCC1

InChI:

InChI=1/C21H23N3O/c1-15-10-11-24-14-19(23-20(24)12-15)17-8-5-9-18(13-17)22-21(25)16-6-3-2-4-7-16/h5,8-14,16H,2-4,6-7H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7814 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.39791	SlogP: 4.9565	Reactive groups: 0

Topological Properties
Globularity: 0.0338668	Sterimol/B1: 2.09965	Sterimol/B2: 3.52073	Sterimol/B3: 3.94076
Sterimol/B4: 10.2498	Sterimol/L: 17.0985

Surface and Volume Properties
Accessible surface: 617.449	Positive charged surface: 403.729	Negative charged surface: 213.72	Volume: 339.25
Hydrophobic surface: 557.164	Hydrophilic surface: 60.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.