MMsINC Database Search


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MMsINC code: MMs02196956

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

OC(C(O)(C)c1cccnc1)(c1ccccc1)c1nc2c(n1C)cccc2

InChI:

InChI=1/C22H21N3O2/c1-21(26,17-11-8-14-23-15-17)22(27,16-9-4-3-5-10-16)20-24-18-12-6-7-13-19(18)25(20)2/h3-15,26-27H,1-2H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.136 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -3.70376	SlogP: 4.0941	Reactive groups: 0

Topological Properties
Globularity: 0.237622	Sterimol/B1: 4.08701	Sterimol/B2: 4.08965	Sterimol/B3: 4.29446
Sterimol/B4: 7.97813	Sterimol/L: 13.3692

Surface and Volume Properties
Accessible surface: 568.506	Positive charged surface: 359.276	Negative charged surface: 209.229	Volume: 347
Hydrophobic surface: 500.711	Hydrophilic surface: 67.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.