MMsINC Database Search


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MMsINC code: MMs01030533

Type: Neutral
Formula: C₂₄H₂₉N₃O₃

SMILES:

O1CCN(CC1)CCNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cccc2

InChI:

InChI=1/C24H29N3O3/c1-18-6-2-3-7-19(18)17-27-22-9-5-4-8-20(22)21(23(27)24(28)29)16-25-10-11-26-12-14-30-15-13-26/h2-9,25H,10-17H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.198 kcal/mol

Physical Properties
Molecular Weight: 407.514 g/mol	logS: -3.8628	SlogP: 3.65082	Reactive groups: 0

Topological Properties
Globularity: 0.0939261	Sterimol/B1: 3.30495	Sterimol/B2: 5.44471	Sterimol/B3: 5.9503
Sterimol/B4: 6.18046	Sterimol/L: 17.9287

Surface and Volume Properties
Accessible surface: 688.917	Positive charged surface: 483.72	Negative charged surface: 200.052	Volume: 404.5
Hydrophobic surface: 576.321	Hydrophilic surface: 112.596

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.