MMsINC Database Search


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MMsINC code: MMs00893812

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

O(CC)C(=O)N1CCC(NC(=O)c2cc3ncn(c3cc2)C2CCCC2)CC1

InChI:

InChI=1/C21H28N4O3/c1-2-28-21(27)24-11-9-16(10-12-24)23-20(26)15-7-8-19-18(13-15)22-14-25(19)17-5-3-4-6-17/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2126 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -3.82363	SlogP: 3.5976	Reactive groups: 0

Topological Properties
Globularity: 0.0428055	Sterimol/B1: 2.2489	Sterimol/B2: 3.45037	Sterimol/B3: 4.20397
Sterimol/B4: 6.69866	Sterimol/L: 21.9716

Surface and Volume Properties
Accessible surface: 688.586	Positive charged surface: 497.588	Negative charged surface: 190.998	Volume: 379.25
Hydrophobic surface: 566.096	Hydrophilic surface: 122.49

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.