MMsINC Database Search


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MMsINC code: MMs03229410

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NCCn1c2c(c3c1nc(cc3C)C)cccc2)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5087 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -5.4395	SlogP: 4.23504	Reactive groups: 0

Topological Properties
Globularity: 0.0519826	Sterimol/B1: 2.95877	Sterimol/B2: 3.80842	Sterimol/B3: 5.81792
Sterimol/B4: 6.92533	Sterimol/L: 16.1299

Surface and Volume Properties
Accessible surface: 619.421	Positive charged surface: 396.482	Negative charged surface: 211.015	Volume: 337.5
Hydrophobic surface: 535.335	Hydrophilic surface: 84.086

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.