MMsINC Database Search


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MMsINC code: MMs01031659

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc(N)ccc1)-c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C24H26N4O2/c1-24(2,3)16-11-9-15(10-12-16)21-20-19(26(4)23(30)27(5)22(20)29)14-28(21)18-8-6-7-17(25)13-18/h6-14H,25H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5563 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -6.02265	SlogP: 4.6658	Reactive groups: 0

Topological Properties
Globularity: 0.0736466	Sterimol/B1: 3.27043	Sterimol/B2: 4.05748	Sterimol/B3: 6.40728
Sterimol/B4: 7.89671	Sterimol/L: 15.9618

Surface and Volume Properties
Accessible surface: 667.285	Positive charged surface: 468.804	Negative charged surface: 198.481	Volume: 398.5
Hydrophobic surface: 478.909	Hydrophilic surface: 188.376

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

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Ions/Tautomers related molecules: no related molecules available.