MMsINC Database Search


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MMsINC code: MMs01062072

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NCc1cc(ccc1)C)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C21H23N3O/c1-4-17-18(5-2)24-20-12-16(9-10-19(20)23-17)21(25)22-13-15-8-6-7-14(3)11-15/h6-12H,4-5,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6552 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.10235	SlogP: 4.25936	Reactive groups: 0

Topological Properties
Globularity: 0.0527744	Sterimol/B1: 2.16431	Sterimol/B2: 3.37939	Sterimol/B3: 5.16745
Sterimol/B4: 6.54974	Sterimol/L: 18.3492

Surface and Volume Properties
Accessible surface: 645.623	Positive charged surface: 402.426	Negative charged surface: 243.197	Volume: 343.25
Hydrophobic surface: 522.147	Hydrophilic surface: 123.476

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.