MMsINC Database Search


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MMsINC code: MMs01748117

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C1N(CC(C1)c1nc2c(n1CC=C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O/c1-3-12-23-19-7-5-4-6-18(19)22-21(23)16-13-20(25)24(14-16)17-10-8-15(2)9-11-17/h3-11,16H,1,12-14H2,2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3221 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -4.33135	SlogP: 4.31762	Reactive groups: 0

Topological Properties
Globularity: 0.0836862	Sterimol/B1: 3.01244	Sterimol/B2: 4.92457	Sterimol/B3: 5.35467
Sterimol/B4: 5.97295	Sterimol/L: 17.6856

Surface and Volume Properties
Accessible surface: 608.89	Positive charged surface: 355.169	Negative charged surface: 253.721	Volume: 336.75
Hydrophobic surface: 502.098	Hydrophilic surface: 106.792

Pharmacophoric Properties
Hydrogen bond donors: 0	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.