MMsINC Database Search


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MMsINC code: MMs03478954

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(N1CCN(CC1)c1cc(ccc1C)C)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C22H29N5O/c1-17-4-5-18(2)20(16-17)25-12-14-26(15-13-25)21(28)19-6-10-27(11-7-19)22-23-8-3-9-24-22/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.457 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -3.69731	SlogP: 2.65864	Reactive groups: 0

Topological Properties
Globularity: 0.0766211	Sterimol/B1: 2.14328	Sterimol/B2: 4.05691	Sterimol/B3: 4.22579
Sterimol/B4: 7.69933	Sterimol/L: 19.4074

Surface and Volume Properties
Accessible surface: 671.224	Positive charged surface: 517.693	Negative charged surface: 153.531	Volume: 384.125
Hydrophobic surface: 604.519	Hydrophilic surface: 66.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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.