MMsINC Database Search


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MMsINC code: MMs03790602

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NC1CCCCC1)c1ccc(nc1)Nc1cccc(C)c1C

InChI:

InChI=1/C20H25N3O/c1-14-7-6-10-18(15(14)2)23-19-12-11-16(13-21-19)20(24)22-17-8-4-3-5-9-17/h6-7,10-13,17H,3-5,8-9H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2979 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -4.30998	SlogP: 4.50454	Reactive groups: 0

Topological Properties
Globularity: 0.0306685	Sterimol/B1: 3.1782	Sterimol/B2: 3.43656	Sterimol/B3: 3.82322
Sterimol/B4: 6.32514	Sterimol/L: 19.0527

Surface and Volume Properties
Accessible surface: 608.088	Positive charged surface: 419.689	Negative charged surface: 188.399	Volume: 333.75
Hydrophobic surface: 551.802	Hydrophilic surface: 56.286

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.