MMsINC Database Search


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MMsINC code: MMs00414990

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C21H28N4O2/c1-15-14-16(2)24-21(23-15)25-12-9-18(10-13-25)20(26)22-11-8-17-4-6-19(27-3)7-5-17/h4-7,14,18H,8-13H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2416 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -3.80485	SlogP: 2.67731	Reactive groups: 0

Topological Properties
Globularity: 0.0242313	Sterimol/B1: 2.28202	Sterimol/B2: 3.45843	Sterimol/B3: 3.63028
Sterimol/B4: 7.10812	Sterimol/L: 22.6606

Surface and Volume Properties
Accessible surface: 697.479	Positive charged surface: 520.03	Negative charged surface: 177.449	Volume: 375
Hydrophobic surface: 622.172	Hydrophilic surface: 75.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.