MMsINC Database Search


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MMsINC code: MMs00812853

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(N(CCCC)CCCC)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H29N3O/c1-3-5-17-26(18-6-4-2)24(28)23-19-22(20-13-9-7-10-14-20)25-27(23)21-15-11-8-12-16-21/h7-16,19H,3-6,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.266 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -6.21543	SlogP: 5.5817	Reactive groups: 0

Topological Properties
Globularity: 0.121601	Sterimol/B1: 2.14901	Sterimol/B2: 2.27856	Sterimol/B3: 6.04929
Sterimol/B4: 11.9747	Sterimol/L: 17.3386

Surface and Volume Properties
Accessible surface: 692.465	Positive charged surface: 439.295	Negative charged surface: 253.17	Volume: 394.5
Hydrophobic surface: 617.931	Hydrophilic surface: 74.534

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.