MMsINC Database Search


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MMsINC code: MMs02372113

Type: Neutral
Formula: C₂₁H₂₉N₅O₂

SMILES:

O(C(=O)c1n-2c(nn1)CC(=Nc1c-2cccc1)N(CCCC)CCCC)CC

InChI:

InChI=1/C21H29N5O2/c1-4-7-13-25(14-8-5-2)18-15-19-23-24-20(21(27)28-6-3)26(19)17-12-10-9-11-16(17)22-18/h9-12H,4-8,13-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6748 kcal/mol

Physical Properties
Molecular Weight: 383.496 g/mol	logS: -4.53697	SlogP: 3.93227	Reactive groups: 0

Topological Properties
Globularity: 0.212976	Sterimol/B1: 2.49009	Sterimol/B2: 3.06885	Sterimol/B3: 8.20929
Sterimol/B4: 10.2296	Sterimol/L: 17.7623

Surface and Volume Properties
Accessible surface: 703.649	Positive charged surface: 486.478	Negative charged surface: 217.171	Volume: 387.125
Hydrophobic surface: 546.944	Hydrophilic surface: 156.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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.