MMsINC Database Search


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MMsINC code: MMs00878344

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NC(CC)C)CC(C)C

InChI:

InChI=1/C21H27N3O2/c1-6-14(4)22-20(25)16-12-24(11-13(2)3)21(26)19-18(16)15-9-7-8-10-17(15)23(19)5/h7-10,12-14H,6,11H2,1-5H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0774 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -3.92592	SlogP: 3.9049	Reactive groups: 0

Topological Properties
Globularity: 0.0910641	Sterimol/B1: 2.21552	Sterimol/B2: 5.34264	Sterimol/B3: 6.17829
Sterimol/B4: 8.70969	Sterimol/L: 14.0584

Surface and Volume Properties
Accessible surface: 624.09	Positive charged surface: 424.518	Negative charged surface: 194.187	Volume: 360.625
Hydrophobic surface: 509.538	Hydrophilic surface: 114.552

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.