MMsINC Database Search


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MMsINC code: MMs01061947

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)NCc1n(ccc1)Cc1ccccc1

InChI:

InChI=1/C21H23N3O/c1-16-11-17(2)13-19(12-16)23-21(25)22-14-20-9-6-10-24(20)15-18-7-4-3-5-8-18/h3-13H,14-15H2,1-2H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6478 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.40198	SlogP: 5.00774	Reactive groups: 0

Topological Properties
Globularity: 0.133213	Sterimol/B1: 2.11695	Sterimol/B2: 5.10164	Sterimol/B3: 5.49474
Sterimol/B4: 6.74361	Sterimol/L: 15.8433

Surface and Volume Properties
Accessible surface: 608.841	Positive charged surface: 366.757	Negative charged surface: 242.084	Volume: 345.5
Hydrophobic surface: 533.696	Hydrophilic surface: 75.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.