MMsINC Database Search


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MMsINC code: MMs00122854

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c2c(cccc2)c(cc1-n1nc(c2C3C(Cc12)C3(C)C)C)C

InChI:

InChI=1/C20H21N3/c1-11-9-17(21-15-8-6-5-7-13(11)15)23-16-10-14-19(20(14,3)4)18(16)12(2)22-23/h5-9,14,19H,10H2,1-4H3/t14-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.704 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -5.24311	SlogP: 4.33301	Reactive groups: 0

Topological Properties
Globularity: 0.0748238	Sterimol/B1: 3.23804	Sterimol/B2: 3.26547	Sterimol/B3: 4.5656
Sterimol/B4: 7.37735	Sterimol/L: 15.6308

Surface and Volume Properties
Accessible surface: 563.888	Positive charged surface: 358.437	Negative charged surface: 200.141	Volume: 312.625
Hydrophobic surface: 530.816	Hydrophilic surface: 33.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.