MMsINC Database Search


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MMsINC code: MMs02732046

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c2CC3C(c2n(-c2cnc4c(cccc4)c2C)c1C)C3(C)C

InChI:

InChI=1/C20H21N3/c1-11-13-7-5-6-8-15(13)21-10-17(11)23-12(2)22-16-9-14-18(19(16)23)20(14,3)4/h5-8,10,14,18H,9H2,1-4H3/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.219 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -4.30495	SlogP: 4.33301	Reactive groups: 0

Topological Properties
Globularity: 0.185438	Sterimol/B1: 2.24575	Sterimol/B2: 4.88282	Sterimol/B3: 5.79879
Sterimol/B4: 6.21837	Sterimol/L: 13.8318

Surface and Volume Properties
Accessible surface: 534.307	Positive charged surface: 344.446	Negative charged surface: 184.824	Volume: 318.25
Hydrophobic surface: 494.29	Hydrophilic surface: 40.017

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.