MMsINC Database Search


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MMsINC code: MMs01794426

Type: Neutral
Formula: C₂₄H₂₅N₃O

SMILES:

O=C(NCCCCC)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C24H25N3O/c1-3-4-7-14-25-24(28)21-15-19-18-8-5-6-9-20(18)26-23(19)22(27-21)17-12-10-16(2)11-13-17/h5-6,8-13,15,26H,3-4,7,14H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1029 kcal/mol

Physical Properties
Molecular Weight: 371.484 g/mol	logS: -6.99089	SlogP: 5.61152	Reactive groups: 0

Topological Properties
Globularity: 0.0152789	Sterimol/B1: 2.68771	Sterimol/B2: 2.87387	Sterimol/B3: 6.36598
Sterimol/B4: 8.26997	Sterimol/L: 19.7351

Surface and Volume Properties
Accessible surface: 702.377	Positive charged surface: 430.69	Negative charged surface: 254.933	Volume: 379.125
Hydrophobic surface: 608.504	Hydrophilic surface: 93.873

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.