MMsINC Database Search


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MMsINC code: MMs02716604

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1cnn(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O/c1-18(19-11-5-2-6-12-19)26-24(28)22-17-25-27(21-15-9-4-10-16-21)23(22)20-13-7-3-8-14-20/h2-18H,1H3,(H,26,28)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.639 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.17521	SlogP: 5.1258	Reactive groups: 0

Topological Properties
Globularity: 0.0529334	Sterimol/B1: 2.23271	Sterimol/B2: 4.61943	Sterimol/B3: 5.19833
Sterimol/B4: 6.61805	Sterimol/L: 18.1729

Surface and Volume Properties
Accessible surface: 646.605	Positive charged surface: 364.869	Negative charged surface: 281.736	Volume: 369.125
Hydrophobic surface: 586.611	Hydrophilic surface: 59.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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.