MMsINC Database Search


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MMsINC code: MMs01749042

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(N=C(CC1)C(=O)Nc1ccc(cc1)C(C)C)c1ccccc1C

InChI:

InChI=1/C21H23N3O2/c1-14(2)16-8-10-17(11-9-16)22-21(26)18-12-13-20(25)24(23-18)19-7-5-4-6-15(19)3/h4-11,14H,12-13H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.315 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.59296	SlogP: 4.23992	Reactive groups: 0

Topological Properties
Globularity: 0.0652108	Sterimol/B1: 2.40333	Sterimol/B2: 4.05691	Sterimol/B3: 5.58715
Sterimol/B4: 6.54083	Sterimol/L: 17.5294

Surface and Volume Properties
Accessible surface: 627.358	Positive charged surface: 383.757	Negative charged surface: 243.6	Volume: 348.75
Hydrophobic surface: 515.083	Hydrophilic surface: 112.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.