MMsINC Database Search


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MMsINC code: MMs02792943

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(C(=O)c1ccc(NC(c2c3c([nH]c2C)cccc3)c2cccnc2)cc1)CC

InChI:

InChI=1/C24H23N3O2/c1-3-29-24(28)17-10-12-19(13-11-17)27-23(18-7-6-14-25-15-18)22-16(2)26-21-9-5-4-8-20(21)22/h4-15,23,26-27H,3H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.072 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -4.77123	SlogP: 5.34502	Reactive groups: 0

Topological Properties
Globularity: 0.133633	Sterimol/B1: 4.42503	Sterimol/B2: 5.14013	Sterimol/B3: 5.57533
Sterimol/B4: 6.22506	Sterimol/L: 18.7904

Surface and Volume Properties
Accessible surface: 670.981	Positive charged surface: 421.976	Negative charged surface: 245.777	Volume: 382.875
Hydrophobic surface: 562.713	Hydrophilic surface: 108.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.