MMsINC Database Search


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MMsINC code: MMs01840034

Type: Neutral
Formula: C₂₇H₃₁N₅

SMILES:

n12ncc(c1N=C(C=C2N1CCN(CC1)c1ccccc1C)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C27H31N5/c1-20-10-8-9-13-23(20)30-14-16-31(17-15-30)25-18-24(27(2,3)4)29-26-22(19-28-32(25)26)21-11-6-5-7-12-21/h5-13,18-19H,14-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.771 kcal/mol

Physical Properties
Molecular Weight: 425.58 g/mol	logS: -6.226	SlogP: 5.61132	Reactive groups: 0

Topological Properties
Globularity: 0.0834283	Sterimol/B1: 1.969	Sterimol/B2: 4.62132	Sterimol/B3: 6.81126
Sterimol/B4: 7.10562	Sterimol/L: 19.5624

Surface and Volume Properties
Accessible surface: 729.438	Positive charged surface: 494.835	Negative charged surface: 234.603	Volume: 440.125
Hydrophobic surface: 645.831	Hydrophilic surface: 83.607

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

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Ions/Tautomers related molecules: no related molecules available.