MMsINC Database Search


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MMsINC code: MMs03699235

Type: Neutral
Formula: C₂₂H₂₅N₅O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1N(C(=O)C)CC)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H25N5O2/c1-3-27(16(2)28)20-9-6-10-23-21(20)25-11-13-26(14-12-25)22(29)19-15-17-7-4-5-8-18(17)24-19/h4-10,15,24H,3,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.084 kcal/mol

Physical Properties
Molecular Weight: 391.475 g/mol	logS: -3.22222	SlogP: 2.8981	Reactive groups: 0

Topological Properties
Globularity: 0.106956	Sterimol/B1: 3.4142	Sterimol/B2: 4.14015	Sterimol/B3: 4.86157
Sterimol/B4: 7.29429	Sterimol/L: 18.2003

Surface and Volume Properties
Accessible surface: 643.14	Positive charged surface: 415.501	Negative charged surface: 222.527	Volume: 381.5
Hydrophobic surface: 533.332	Hydrophilic surface: 109.808

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.