MMsINC Database Search


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MMsINC code: MMs01158475

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)N1CCCCC1

InChI:

InChI=1/C24H27N3O2/c1-17-10-11-18(2)22(14-17)27-23(24(28)26-12-5-4-6-13-26)16-21(25-27)19-8-7-9-20(15-19)29-3/h7-11,14-16H,4-6,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.557 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -5.56595	SlogP: 4.79084	Reactive groups: 0

Topological Properties
Globularity: 0.107789	Sterimol/B1: 2.46178	Sterimol/B2: 2.56797	Sterimol/B3: 6.60183
Sterimol/B4: 10.5811	Sterimol/L: 16.3438

Surface and Volume Properties
Accessible surface: 680.835	Positive charged surface: 467.814	Negative charged surface: 213.022	Volume: 393.625
Hydrophobic surface: 642.895	Hydrophilic surface: 37.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.