MMsINC Database Search


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MMsINC code: MMs01080675

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O=C(N(C(CC)(C(=O)Nc1c(cccc1C)C)C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C24H27N3O2/c1-6-24(4,23(29)26-21-16(2)10-9-11-17(21)3)27(5)22(28)20-15-14-18-12-7-8-13-19(18)25-20/h7-15H,6H2,1-5H3,(H,26,29)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.399 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -5.34004	SlogP: 4.73104	Reactive groups: 0

Topological Properties
Globularity: 0.168567	Sterimol/B1: 2.70426	Sterimol/B2: 3.33557	Sterimol/B3: 6.67241
Sterimol/B4: 7.68114	Sterimol/L: 16.4266

Surface and Volume Properties
Accessible surface: 632.216	Positive charged surface: 372.011	Negative charged surface: 255.027	Volume: 392.25
Hydrophobic surface: 562.243	Hydrophilic surface: 69.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.