MMsINC Database Search


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MMsINC code: MMs01194592

Type: Neutral
Formula: C₂₁H₃₂N₄O₂

SMILES:

O(CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)NCCC)C

InChI:

InChI=1/C21H32N4O2/c1-6-7-23-21(26)25(10-11-27-5)15-20-22-8-9-24(20)14-19-17(3)12-16(2)13-18(19)4/h8-9,12-13H,6-7,10-11,14-15H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5382 kcal/mol

Physical Properties
Molecular Weight: 372.513 g/mol	logS: -3.45757	SlogP: 3.95746	Reactive groups: 0

Topological Properties
Globularity: 0.108741	Sterimol/B1: 2.20863	Sterimol/B2: 3.99462	Sterimol/B3: 5.16089
Sterimol/B4: 10.8292	Sterimol/L: 16.8886

Surface and Volume Properties
Accessible surface: 688.176	Positive charged surface: 527.501	Negative charged surface: 160.675	Volume: 391.875
Hydrophobic surface: 613.98	Hydrophilic surface: 74.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.