MMsINC Database Search


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MMsINC code: MMs00588568

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CCC3)cccc2

InChI:

InChI=1/C21H22N2O2/c1-2-25-15-12-10-14(11-13-15)21-20-18(8-5-9-19(20)24)22-16-6-3-4-7-17(16)23-21/h3-4,6-7,10-13,21-23H,2,5,8-9H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.512 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.29889	SlogP: 4.7666	Reactive groups: 1

Topological Properties
Globularity: 0.228274	Sterimol/B1: 2.80869	Sterimol/B2: 4.50577	Sterimol/B3: 5.61304
Sterimol/B4: 6.84804	Sterimol/L: 14.3426

Surface and Volume Properties
Accessible surface: 568.777	Positive charged surface: 401.145	Negative charged surface: 167.632	Volume: 329.5
Hydrophobic surface: 468.475	Hydrophilic surface: 100.302

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.